IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624010320
Dieter Schollmeyer , Igor Proz , Heiner Detert
{"title":"1-Ethoxy-3-[4-(ethoxycarbonyl)phenyl]-3-hydroxy-1-oxopropan-2-aminium chloride","authors":"Dieter Schollmeyer , Igor Proz , Heiner Detert","doi":"10.1107/S2414314624010320","DOIUrl":"10.1107/S2414314624010320","url":null,"abstract":"<div><div>The title compound was prepared as a racemate of <em>R</em>,<em>R</em>- and <em>S</em>,<em>S</em>-enantiomers by reduction of the corresponding hydroxyiminoketone. In the crystal, layers are formed <em>via</em> hydrogen bridges of four ammonium groups to chloride ions; these lamellae are connected <em>via</em> interdigitated benzoic ester groups.</div></div><div><div>The title compound, C<sub>14</sub>H<sub>20</sub>NO<sub>5</sub><sup>+</sup>·Cl<sup>−</sup>, was prepared as a racemate of <em>R</em>,<em>R</em>- and <em>S</em>,<em>S</em>-enantiomers by reduction of the corresponding hydroxyiminoketone. In the crystal, layers are formed <em>via</em> hydrogen bridges of four ammonium groups to chloride ions; these lamellae are connected <em>via</em> interdigitated benzoic ester groups.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (223KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660177/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879268","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624010150
Abderrazzak El Moutaouakil Ala Allah , Benson M. Kariuki , Issam Ameziane El Hassani , Abdulsalam Alsubari , Walid Guerrab , Musa A. Said , Youssef Ramli
{"title":"2-Chloro-N-(4-hydroxyphenyl)acetamide","authors":"Abderrazzak El Moutaouakil Ala Allah , Benson M. Kariuki , Issam Ameziane El Hassani , Abdulsalam Alsubari , Walid Guerrab , Musa A. Said , Youssef Ramli","doi":"10.1107/S2414314624010150","DOIUrl":"10.1107/S2414314624010150","url":null,"abstract":"<div><div>The title compound is significantly distorted from planarity, with a twist angle between the planes through the hydroxybenzene and acetamide groups being 23.5 (2)°. This conformation is supported by intramolecular C—H⋯O and N—H⋯Cl contacts. In the crystal, N—H⋯O hydrogen-bonding contacts between acetamide groups and O—H⋯O contacts between hydroxyl groups form tapes propagating parallel to [103].</div></div><div><div>The title compound, C<sub>8</sub>H<sub>8</sub>ClNO<sub>2</sub>, is significantly distorted from planarity, with a twist angle between the planes through the hydroxybenzene and acetamide groups being 23.5 (2)°. This conformation is supported by intramolecular C—H⋯O and N—H⋯Cl contacts. In the crystal, N—H⋯O hydrogen-bonding contacts between acetamide groups and O—H⋯O contacts between hydroxyl groups form tapes propagating parallel to [103].<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (201KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660168/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879270","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624010289
Mickey Vinodh , Fatemeh H. Alipour , Talal F. Al-Azemi
{"title":"meso-5,15-Bis[3-(isopropylidenegalactopyranoxy)phenyl]-10,20-bis(4-methylphenyl)porphyrin","authors":"Mickey Vinodh , Fatemeh H. Alipour , Talal F. Al-Azemi","doi":"10.1107/S2414314624010289","DOIUrl":"10.1107/S2414314624010289","url":null,"abstract":"<div><div>The crystal structure, non-bonding interactions and packing features of a novel galactose conjugated porphyrin are presented and discussed.</div></div><div><div>The crystal structure of a glycosylated porphyrin (<strong>P_Gal2</strong>) system, C<sub>70</sub>H<sub>70</sub>N<sub>4</sub>O<sub>12</sub>, where two isopropylidene protected galactose moieties are attached to the <em>meso</em> position of a substituted tetraaryl porphyrin is reported. This structure reveals that the parent porphyrin is planar, with the galactose moieties positioned above and below the porphyrin macrocycle. This orientation likely prevents porphyrin–porphyrin H-type aggregation, potentially enhancing its efficiency as a photosensitizer in photodynamic therapy. Notable non-bonding C—H⋯O and C—H⋯π interactions among adjacent <strong>P_Gal2</strong> systems are observed in this crystal network. Additionally, the tolyl groups of each porphyrin can engage in π–π interactions with the delocalized π-systems of neighboring porphyrins.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (265KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660175/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879250","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624009362
Themmila Khamrang , C. Ponraj , Madhukar Hemamalini , G. Jerald Maria Antony , Dhandayutham Saravanan
{"title":"1,4-Dimethylpiperazine-2,3-dione","authors":"Themmila Khamrang , C. Ponraj , Madhukar Hemamalini , G. Jerald Maria Antony , Dhandayutham Saravanan","doi":"10.1107/S2414314624009362","DOIUrl":"10.1107/S2414314624009362","url":null,"abstract":"<div><div>In the title compound, C<sub>6</sub>H<sub>10</sub>N<sub>2</sub>O<sub>2</sub>, the piperazine-2,3-dione ring adopts a half-chair conformation. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds, forming (010) sheets.</div></div><div><div>In the title compound, C<sub>6</sub>H<sub>10</sub>N<sub>2</sub>O<sub>2</sub>, the piperazine-2,3-dione ring adopts a half-chair conformation. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds, forming (010) sheets.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (210KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660176/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879257","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624009891
David O. Juma , Sizwe J. Zamisa , Wisdom Munzeiwa , Bernard Omondi
{"title":"(Z)-N-(2,6-Dimethylphenyl)-1-[(2-methoxyphenyl)amino]methanimine oxide methanol monosolvate","authors":"David O. Juma , Sizwe J. Zamisa , Wisdom Munzeiwa , Bernard Omondi","doi":"10.1107/S2414314624009891","DOIUrl":"10.1107/S2414314624009891","url":null,"abstract":"<div><div>The crystal structure of a zwitterionic unsymmetrical hydroxyformamidine methanol monosolvate is reported.</div></div><div><div>In the title solvate, C<sub>16</sub>H<sub>18</sub>N<sub>2</sub>O<sub>2</sub>·CH<sub>4</sub>O, the dihedral angles between the formamidine backbone and the pendant 2-methoxyphenyl and 2,6-dimethylphenyl groups are 14.84 (11) and 81.61 (12)°, respectively. In the crystal, the components are linked by C—H⋯O, O—H⋯O and C—H⋯ π hydrogen bonds, generating a supramolecular chain that extends along the crystallographic <em>a-</em>axis direction.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (212KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660174/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879242","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}
IUCrDataPub Date : 2024-09-01DOI: 10.1107/S2414314624008885
Patrick Höss , Sheng-Chun Chou , Philip L. Russ , Ralf J. C. Locke , Thomas Schleid
{"title":"C-type Yb2Te3O9","authors":"Patrick Höss , Sheng-Chun Chou , Philip L. Russ , Ralf J. C. Locke , Thomas Schleid","doi":"10.1107/S2414314624008885","DOIUrl":"10.1107/S2414314624008885","url":null,"abstract":"<div><div>Yb<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> is isotypic with Tm<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> and Lu<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> and crystallizes in the <em>C</em>-type modification of <em>Ln</em><sub>2</sub>Te<sub>3</sub>O<sub>9</sub> compounds.</div></div><div><div>The title compound, diytterbium enneaoxidotritellurate(IV), was obtained in its <em>C</em>-type crystal structure from the binary oxides at 1073 K using a CsCl flux. It crystallizes isotypically with <em>C</em>-type Tm<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> and Lu<sub>2</sub>Te<sub>3</sub>O<sub>9</sub>, closing this gap of knowledge.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (180KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451026/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383071","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}
IUCrDataPub Date : 2024-09-01DOI: 10.1107/S2414314624009064
Fatima Setifi , Zouaoui Setifi , Thang Pham Chien , Mohammad Hadi Al-Douh , Abderezak Addala
{"title":"Di-μ-adipato-κ4O1,O1′:O6,O6′-bis[(2,2′-dipyridylamine-κ2N,N′)zinc(II)] trihydrate","authors":"Fatima Setifi , Zouaoui Setifi , Thang Pham Chien , Mohammad Hadi Al-Douh , Abderezak Addala","doi":"10.1107/S2414314624009064","DOIUrl":"10.1107/S2414314624009064","url":null,"abstract":"<div><div>The title dinuclear and centrosymmetric complex molecule exhibits a highly distorted octahedral O<sub>4</sub>N<sub>2</sub> coordination set about the central zinc(II) atom.</div></div><div><div>The title compound, [Zn<sub>2</sub>(C<sub>6</sub>H<sub>8</sub>O<sub>4</sub>)<sub>2</sub>(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>2</sub>]·3H<sub>2</sub>O or {Zn<sub>2</sub>[(C<sub>5</sub>H<sub>4</sub>N)<sub>2</sub>NH]<sub>2</sub>[μ-(CH<sub>2</sub>)<sub>4</sub>(COO)<sub>2</sub>]<sub>2</sub>}·3H<sub>2</sub>O, was separated from the solvothermal reaction of zinc(II) sulfate heptahydrate, 2,2′-dipyridylamine and sodium adipate. The dinuclear metal complex has a centrosymmetric structure, with the Zn<sup>II</sup> atom adopting a highly distorted octahedral coordination sphere composed of four oxygen atoms from bridging adipato ligands and two pyridine nitrogen atoms. In the crystal, the title compound aggregates into a tri-periodic supramolecular structure through intermolecular hydrogen-bonding networks of the form O—H⋯O and N—H⋯O.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (235KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451035/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383075","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":"Redetermined structure of methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-6-yl}propionate","authors":"Dieter Schollmeyer , Matthias Jochen , Heiner Detert","doi":"10.1107/S2414314624008848","DOIUrl":"10.1107/S2414314624008848","url":null,"abstract":"<div><div>In the title compound, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules.</div></div><div><div>In the title compound, C<sub>21</sub>H<sub>27</sub>BF<sub>2</sub>N<sub>2</sub>O<sub>4</sub>, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules. Some optical properties are presented.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (186KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451027/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383169","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}
IUCrDataPub Date : 2024-09-01DOI: 10.1107/S2414314624008666
Jiha Sung
{"title":"(E)-1-(3,4-Dimethoxyphenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one","authors":"Jiha Sung","doi":"10.1107/S2414314624008666","DOIUrl":"10.1107/S2414314624008666","url":null,"abstract":"<div><div>The crystal structure of a pyrazole chalcone is reported.</div></div><div><div>In the title compound, C<sub>26</sub>H<sub>22</sub>N<sub>2</sub>O<sub>3</sub>, the dihedral angle between the benzene and pyrazole rings of the chalcone unit is 88.3 (1)°. The pyrazole ring has two attached phenyl rings that form dihedral angles with the pyrazole ring of 22.6 (2) and 40.0 (1)°. In the crystal, pairwise C—H⋯O hydrogen bonds generate <em>R</em><sup>2</sup><sub>2</sub>(20) inversion dimers.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (250KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451031/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383349","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}
IUCrDataPub Date : 2024-09-01DOI: 10.1107/S241431462400885X
Christo J. Botha , Gerda Fouche , Frederick P. Malan
{"title":"(1R,2S,4aR,6S,8R,8aS)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid","authors":"Christo J. Botha , Gerda Fouche , Frederick P. Malan","doi":"10.1107/S241431462400885X","DOIUrl":"10.1107/S241431462400885X","url":null,"abstract":"<div><div>The single-crystal structure elucidation of diplodiatoxin, a toxic metabolite of <em>Diplodia maydis</em>, is described.</div></div><div><div>The molecular structure of C<sub>18</sub>H<sub>28</sub>O<sub>4</sub>, (+)-diplodiatoxin, is described, whereby the absolute configuration of the structure of diplodiatoxin has been confirmed by single-crystal X-ray diffraction. Diplodiatoxin crystallizes in the chiral <em>P</em>4<sub>3</sub>2<sub>1</sub>2 space group with one molecule in the asymmetric unit.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (422KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451037/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383350","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}