Nadeem Abad , Joel T. Mague , Camille Kalonji Mubengayi , Abdulsalam Alsubari , El Mokhtar Essassi , Youssef Ramli
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 1-[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-3-phenyl-1,2-dihydroquinoxalin-2(1H)-one","authors":"Nadeem Abad , Joel T. Mague , Camille Kalonji Mubengayi , Abdulsalam Alsubari , El Mokhtar Essassi , Youssef Ramli","doi":"10.1107/S2056989024007746","DOIUrl":"10.1107/S2056989024007746","url":null,"abstract":"<div><p>The dihydroquinoxaline unit in the title molecule is not quite planar and the molecule adopts a hairpin conformation due in part to an intramolecular C—H⋯O hydrogen bond. In the crystal, the polar portions of the molecules are associated through C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π(ring) and C= O⋯π(ring) interactions, forming thick layers parallel to the <em>bc</em> plane and with the <em>n</em>-octyl groups on the outside surfaces.</p></div><div><p>In the title molecule, C<sub>25</sub>H<sub>29</sub>N<sub>5</sub>O, the dihydroquinoxaline unit is not quite planar (r.m.s. deviation = 0.030 Å) as there is a dihedral angle of 2.69 (3)° between the mean planes of the constituent rings and the molecule adopts a hairpin conformation. In the crystal, the polar portions of the molecules are associated through C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π(ring) and C=O⋯π(ring) interactions, forming thick layers parallel to the <em>bc</em> plane and with the <em>n</em>-octyl groups on the outside surfaces.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 936-941"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xueqing Song , William Li , Yolanda Torres , Tazena Greaves
{"title":"Crystal structure of (1,4,7,10,13,16-hexaoxacyclooctadecane-κ6O)potassium-μ-oxalato-triphenylstannate(IV), the first reported 18-crown-6-stabilized potassium salt of triphenyloxalatostannate","authors":"Xueqing Song , William Li , Yolanda Torres , Tazena Greaves","doi":"10.1107/S2056989024007758","DOIUrl":"10.1107/S2056989024007758","url":null,"abstract":"<div><p>The single-crystal X-ray structure of [(18-crown-6)K][SnPh<sub>3</sub>(ox)] (ox = C<sub>2</sub>O<sub>4</sub><sup>2−</sup>) is reported. Integrity between neighboring molecules in the solid state is maintained by an array of C—H⋯O hydrogen bonds and C—H⋯π interactions.</p></div><div><p>The title complex, (1,4,7,10,13,16-hexaoxacyclooctadecane-1κ<sup>6</sup><em>O</em>)(μ-oxalato-1κ<sup>2</sup><em>O</em><sup>1</sup>,<em>O</em><sup>2</sup>:2κ<sup>2</sup><em>O</em><sup>1′</sup>,<em>O</em><sup>2′</sup>)triphenyl-2κ<sup>3</sup><em>C</em>-potassium(I)tin(IV), [KSn(C<sub>6</sub>H<sub>5</sub>)<sub>3</sub>(C<sub>2</sub>O<sub>4</sub>)(C<sub>12</sub>H<sub>24</sub>O<sub>6</sub>)] or K[18-Crown-6][(C<sub>6</sub>H<sub>5</sub>)<sub>3</sub>SnO<sub>4</sub>C<sub>2</sub>], was synthesized. The complex consists of a potassium cation coordinated to the six oxygen atoms of a crown ether molecule and the two oxygen atoms of the oxalatotriphenylstannate anion. It crystallizes in the monoclinic crystal system within the space group <em>P</em>2<sub>1</sub>. The tin atom is coordinated by one chelating oxalate ligand and three phenyl groups, forming a <em>cis</em>-trigonal–bipyramidal geometry around the tin atom. The cations and anions form ion pairs, linked through carbonyl coordination to the potassium atoms. The crystal structure features C—H⋯O hydrogen bonds between the oxygen atoms of the oxalate group and the hydrogen atoms of the phenyl groups, resulting in an infinite chain structure extending along <em>a</em>-axis direction. The primary inter-chain interactions are van der Waals forces.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 951-955"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Crystal structure, Hirshfeld surface analysis, DFT and the molecular docking studies of 3-(2-chloroacetyl)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one","authors":"Sivagnanam Divyabharathi , Anjalai Ramachandran Karthiga , Rajans Reshwen Shalo , Krishnan Rajeswari , Thankakan Vidhyasagar , Sivashanmugam Selvanayagam","doi":"10.1107/S2056989024008302","DOIUrl":"10.1107/S2056989024008302","url":null,"abstract":"<div><p>In the bicyclic title compound, C<sub>33</sub>H<sub>29</sub>ClN<sub>2</sub>O<sub>2</sub>, the two piperidine rings of the diazabicylco moiety adopt distorted-chair conformations.</p></div><div><p>In the title compound, C<sub>33</sub>H<sub>29</sub>ClN<sub>2</sub>O<sub>2</sub>, the two piperidine rings of the diazabicyclo moiety adopt distorted-chair conformations. Intermolecular C—H⋯π interactions are mainly responsible for the crystal packing. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute most to the crystal packing (52.3%). The molecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–31 G(d,p) level and is compared with the experimentally determined molecular structure in the solid state.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 981-985"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis, crystal structure, and Hirshfeld surface analysis of 1,3-dihydro-2H-benzimidazol-2-iminium 3-carboxy-4-hydroxybenzenesulfonate","authors":"Salmon Mukhammadiev , Sarvar Rajabov , Akmaljon Tojiboev , Jamshid Ashurov , Sardor Murodov , Shahlo Daminova","doi":"10.1107/S2056989024008557","DOIUrl":"10.1107/S2056989024008557","url":null,"abstract":"<div><div>The asymmetric unit of the title salt comprises two 1,3-dihydro-2<em>H</em>-benzimidazol-2-iminium cations and two 2-hydroxy-5-sulfobenzoate anions (<em>Z</em>′ = 2). In the crystal, the molecules interact through N—H⋯O, O—H⋯O hydrogen bonds and C—O⋯π contacts. The hydrogen-bonding interactions lead to the formation of layers parallel to (<blockquote><div><figure><img></figure></div></blockquote>01).</div></div><div><div>The asymmetric unit of the title salt, C<sub>7</sub>H<sub>8</sub>N<sub>3</sub><sup>+</sup>·C<sub>7</sub>H<sub>5</sub>O<sub>6</sub>S<sup>−</sup>, comprises two 1,3-dihydro-2<em>H</em>-benzimidazol-2-iminium cations and two 2-hydroxy-5-sulfobenzoate anions (<em>Z</em>′ = 2). In the crystal, the molecules interact through N—H⋯O, O—H⋯O hydrogen bonds and C—O⋯π contacts. The hydrogen-bonding interactions lead to the formation of layers parallel to (<blockquote><div><figure><img></figure></div></blockquote>01). Hirshfeld surface analysis revealed that H⋯H contacts contribute to most of the crystal packing with 38.9%, followed by H⋯O contacts with 36.2%.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 999-1002"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451492/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379875","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abderrazzak El Moutaouakil Ala Allah , Benson M. Kariuki , Abdulsalam Alsubari , Ahlam I. Al-Sulami , Basmah H. Allehyani , Wafa O. Alsulami , Joel T. Mague , Youssef Ramli
{"title":"Synthesis, crystal structure and Hirshfeld surface of ethyl 2-[2-(methylsulfanyl)-5-oxo-4,4-diphenyl-4,5-dihydro-1H-imidazol-1-yl]acetate (thiophenytoin derivative)","authors":"Abderrazzak El Moutaouakil Ala Allah , Benson M. Kariuki , Abdulsalam Alsubari , Ahlam I. Al-Sulami , Basmah H. Allehyani , Wafa O. Alsulami , Joel T. Mague , Youssef Ramli","doi":"10.1107/S2056989024007345","DOIUrl":"10.1107/S2056989024007345","url":null,"abstract":"<div><p>The dihydroimidazole ring in the title molecule is slightly distorted and the lone pair on the tri-coordinate nitrogen atom is involved in intra-ring π bonding. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are connected along the <em>a</em>- and <em>c-</em>axis directions by additional C—H⋯O hydrogen bonds, forming layers parallel to the <em>ac</em> plane.</p></div><div><p>The dihydroimidazole ring in the title molecule, C<sub>20</sub>H<sub>20</sub>N<sub>2</sub>O<sub>3</sub>S, is slightly distorted and the lone pair on the tri-coordinate nitrogen atom is involved in intra-ring π bonding. The methylsulfanyl substituent lies nearly in the plane of the five-membered ring while the ester substituent is rotated well out of that plane. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are connected along the <em>a</em>- and <em>c-</em>axis directions by additional C—H⋯O hydrogen bonds, forming layers parallel to the <em>ac</em> plane. The major contributors to the Hirshfeld surface are C⋯H/H⋯C, O⋯H/H⋯O and S⋯H/H⋯S contacts at 20.5%, 14.7% and 4.9%, respectively.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 926-930"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Anastasia A. Pronina , Alexandra G. Kutasevich , Mikhail S. Grigoriev , Khudayar I. Hasanov , Nurlana D. Sadikhova , Tahir A. Javadzade , Mehmet Akkurt , Ajaya Bhattarai
{"title":"Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one","authors":"Anastasia A. Pronina , Alexandra G. Kutasevich , Mikhail S. Grigoriev , Khudayar I. Hasanov , Nurlana D. Sadikhova , Tahir A. Javadzade , Mehmet Akkurt , Ajaya Bhattarai","doi":"10.1107/S2056989024008144","DOIUrl":"10.1107/S2056989024008144","url":null,"abstract":"<div><p>In the crystal, molecules are linked by intermolecular N—H⋯O, C—H⋯O and C—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of molecules along the <em>c</em> axis are connected by C—H⋯π interactions.</p></div><div><p>This study presents the synthesis, characterization and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one, C<sub>19</sub>H<sub>18</sub>Br<sub>2</sub>N<sub>2</sub>O. In the title compound, the pyrrolidine ring adopts a distorted envelope configuration. In the crystal, molecules are linked by intermolecular N—H⋯O, C—H⋯O and C—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of molecules along the <em>c</em> axis are connected by C—H⋯π interactions. According to a Hirshfeld surface study, H⋯H (36.9%), Br⋯H/H⋯Br (28.2%) and C⋯H/H⋯C (24.3%) interactions are the most significant contributors to the crystal packing.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 967-972"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"[SnF(bipy)(H2O)]2[SnF6], a mixed-valent inorganic tin(II)–tin(IV) compound","authors":"Natalia Röwekamp-Krugley , Hans Reuter","doi":"10.1107/S2056989024007400","DOIUrl":"10.1107/S2056989024007400","url":null,"abstract":"<div><p>The title compound represents a ionic mixed-valent tin(II)–tin(IV) compound with the bivalent tin atom as central atom of the cation and the tetravalent tin atom as central atom of the anion. Regarding the first and second coordination sphere, the bivalent tin atom is fourfold, seesaw and fivefold, trapezoid–pyramidal coordinated while the tetravalent tin atom exhibits an octahedral coordination.</p></div><div><p>In the title compound, bis[aqua(2,2′-bipyridine)fluoridotin(II)] hexafluoridotin(IV), [SnF(C<sub>10</sub>H<sub>8</sub>N<sub>2</sub>)(H<sub>2</sub>O)]<sub>2</sub>[SnF<sub>6</sub>], an ionic mixed-valent tin(II)–tin(IV) compound, the bivalent tin atom is the center atom of the cation and the tetravalent tin atom is the center atom of the anion. With respect to the first coordination sphere, the cation is monomeric, with the tin(II) atom having a fourfold seesaw coordination with a fluorine atom in an equatorial position, a water molecule in an axial position and the two nitrogen atoms of the chelating 2,2′-bipyridine ligand in the remaining axial and equatorial positions. The bond lengths and angles of this hypervalent first coordination sphere are described by 2<em>c</em>–2<em>e</em> and 3<em>c</em>–4<em>e</em> bonds, respectively, all of which are based on the orthogonal 5<em>p</em> orbitals of the tin atom. In the second coordination sphere, which is based on an additional, very long tin–fluorine bond that leads to dimerization of the cation, the tin atom is trapezoidal–pyramidally coordinated. The tetravalent tin atom of the centrosymmetric anion has an octahedral coordination. The differences in its tin–fluorine bond lengths are attributed to hydrogen bonding, as the two of the four fluorine atoms are each involved in two hydrogen bonds, linking anions and cations together to form strands.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 921-925"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Viktoriya V. Dyakonenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Ganna V. Ivanova , Rostyslav D. Lampeka
{"title":"Crystal structure and Hirshfeld surface analysis of dichlorido[2-(3-cyclopentyl-1,2,4-triazol-5-yl-κN4)pyridine-κN]palladium(II) dimethylformamide monosolvate","authors":"Viktoriya V. Dyakonenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Ganna V. Ivanova , Rostyslav D. Lampeka","doi":"10.1107/S2056989024007801","DOIUrl":"10.1107/S2056989024007801","url":null,"abstract":"<div><p>The crystal structure of mononuclear dichloridopalladium(II) complex with 2-(3-cyclopentyl-1,2,4-triazol-5-yl)pyridine is reported and discussed.</p></div><div><p>This study presents the synthesis, characterization and Hirshfeld surface analysis of the title mononuclear complex, [PdCl<sub>2</sub>(C<sub>12</sub>H<sub>14</sub>N<sub>4</sub>)]·C<sub>3</sub>H<sub>7</sub>NO. The compound crystalizes in the <em>P</em>2<sub>1</sub>/<em>c</em> space group of the monoclinic system. The asymmetric unit contains one neutral complex Pd(H<em>L</em><sup>c-Pe</sup>)Cl<sub>2</sub> [H<em>L</em><sup>c-Pe</sup> is 2-(3-cyclopentyl-1,2,4-triazol-5-yl)pyridine] and one molecule of DMF as a solvate. The Pd atom has a square-planar coordination. In the crystal, molecules are linked by intermolecular N—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to the <em>bc</em> plane. A Hirshfeld surface analysis showed that the H⋯H contacts dominate the crystal packing with a contribution of 41.4%. The contribution of the N⋯H/H⋯N and H⋯O/O⋯H interactions is somewhat smaller, amounting to 12.4% and 5%, respectively.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 956-960"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Dharani Albert A. M. , Achyuta Nagaraj , Kanagasabai Somarathinam , Pavunkumar Vinayagam , Mohanakrishnan Arasambattu K. , Gugan Kothandan
{"title":"Crystal structure and Hirshfeld surface analysis of (E)-N-(2-styrylphenyl)benzenesulfonamide","authors":"Dharani Albert A. M. , Achyuta Nagaraj , Kanagasabai Somarathinam , Pavunkumar Vinayagam , Mohanakrishnan Arasambattu K. , Gugan Kothandan","doi":"10.1107/S2056989024008892","DOIUrl":"10.1107/S2056989024008892","url":null,"abstract":"<div><div>The crystal structure of the title compound C<sub>20</sub>H<sub>17</sub>NO<sub>2</sub>S features hydrogen-bonding and C—H⋯π. Docking studies show that it has a strong binding affinity with EGFR kinase, indicating its potential as a promising candidate for targeted lung cancer therapy.</div></div><div><div>The crystal structure of the title compound C<sub>20</sub>H<sub>17</sub>NO<sub>2</sub>S features hydrogen-bonding and C—H⋯π interactions. Hirshfeld surface analysis revealed that H⋯H, C⋯H/H⋯C and O⋯H/H⋯O interactions make a major contribution to the crystal packing. Docking studies were carried out to determine the binding affinity and interaction profile of the title compound with EGFR kinase, a member of the ErbB family of receptor tyrosine kinases, which is crucial for processes such as cell proliferation and differentiation. The title compound shows a strong binding affinity with EGFR kinase, with the most favourable conformation having a binding energy of −8.27 kcal mol<sup>−1</sup> and a predicted IC50 of 870.34 n<em>M</em>, indicating its potential as a promising candidate for targeted lung cancer therapy.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1034-1038"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451488/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis, non-spherical structure refinement and Hirshfeld surface analysis of racemic 2,2′-diisobutoxy-1,1′-binaphthalene","authors":"Pénayori Marie-Aimée Coulibaly , Eric Ziki , Yvon Bibila Mayaya Bisseyou , Tchambaga Etienne Camara , Souleymane Coulibaly , Drissa Sissouma","doi":"10.1107/S2056989024009101","DOIUrl":"10.1107/S2056989024009101","url":null,"abstract":"<div><div>The structure of the title 1–1′-binaphthyl derivative was refined with non-spherical atomic form factors computed using the DFT method at the PBE0/def2-TZVP basis set level.</div></div><div><div>In the racemic title compound, C<sub>28</sub>H<sub>30</sub>O<sub>2</sub>, the naphthyl ring systems subtend a dihedral angle of 68.59 (1)° and the molecular conformation is consolidated by a pair of intramolecular C—H⋯π contacts. The crystal packing features a weak C—H⋯π contact and van der Waals forces. A Hirshfeld surface analysis of the crystal structure reveals that the most significant contributions are from H⋯H (73.2%) and C⋯H/H⋯C (21.2%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1044-1048"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451481/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379876","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}