IUCrData最新文献

5-Amino-levulinic acid hydro-chloride. 5-氨基乙酰丙酸氯化氢。

IUCrData Pub Date : 2026-04-29 eCollection Date: 2026-04-01 DOI: 10.1107/S2414314626004049

Jean Guillaume Ducreux, James A Kaduk, Anja Dosen, Thomas N Blanton

{"title":"5-Amino-levulinic acid hydro-chloride.","authors":"Jean Guillaume Ducreux, James A Kaduk, Anja Dosen, Thomas N Blanton","doi":"10.1107/S2414314626004049","DOIUrl":"https://doi.org/10.1107/S2414314626004049","url":null,"abstract":"The crystal structure of 5-amino-levulinic acid hydro-chloride (systematic name: 4-carb-oxy-2-oxobutan-1-aminium chloride), C5H10NO3 +·Cl-, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory (DFT) techniques. The structure is compared to a recent single-crystal determination [Wang et al. (2025 ▸). Z. Kristallogr. New Cryst. Struct. 240, 413-414]. 5-Amino-levulinic acid hydro-chloride crystallizes in the space group Pbca (No. 61), with a = 8.20862 (9), b = 11.22253 (10), c = 16.8595 (2) Å, V = 1553.12 (4) Å3, and Z = 8 at 298 K. The crystal structure consists of layers parallel to the ab plane. The center of the layers contains hydro-philic NH3, Cl, and CO2H groups, and the outer surface of the layers is composed of hydro-phobic CH2 groups. Hydrogen bonds are prominent in the crystal structure. The ammonium group acts as a donor to three chloride anions, and one hydrogen bond is bifurcated to the carbonyl group. Each Cl- anion is an acceptor in three N-H⋯Cl hydrogen bonds, plus one from the carb-oxy-lic acid group. These hydrogen bonds connect the cations and anions into the layers parallel to the ab plane. The powder pattern has been submitted to the Inter-national Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File (PDF).","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 Pt 4","pages":"x260404"},"PeriodicalIF":0.0,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13147925/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147848412","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}

引用次数: 0

7-tert-Butyl-1,3-bis-(eth-oxy-meth-yl)pyrene. 7-tert-Butyl-1,3 -二- (eth-oxy-meth-yl)芘。

IUCrData Pub Date : 2026-04-29 eCollection Date: 2026-04-01 DOI: 10.1107/S241431462600413X

Tetsuji Moriguchi, Misa Sasaki, Noriko Miyoshi

引用次数: 0

Bepostastine besylate. Bepostastine besylate。

IUCrData Pub Date : 2026-04-29 eCollection Date: 2026-04-01 DOI: 10.1107/S2414314626004244

Jacob K Salazar, James A Kaduk, Anja Dosen, Thomas N Blanton

引用次数: 0

Bis(μ-1,4-di-hydro-pyridin-4-one-κ² O:O)di-μ-perchlorato-κ⁴ O:O'-bis-[aqua-(1,4-di-hydro-pyridin-4-one-κO)copper(II)] tetra-aqua-bis-(1,4-di-hydropyridin-4-one-κO)copper(II) tetra-kis-(perchlorate) 1,4-di-hydro-pyridin-4-one disolvate. 双（μ-1,4-二氢吡啶-4-one-κ2 O:O）二-μ-高氯酸-κ4 O:O'-双-[aqua-（1,4-二氢吡啶-4-one-κO）铜（II）]四-aqua-双-（1,4-二氢吡啶-4-one-κO）铜（II）四-基斯-（高氯酸）1,4-二氢吡啶-4-one溶解。

IUCrData Pub Date : 2026-04-14 eCollection Date: 2026-04-01 DOI: 10.1107/S2414314626003494

Mark M Turnbull, Christopher P Landee, Jan L Wikaira

{"title":"Bis(μ-1,4-di-hydro-pyridin-4-one-κ2 O:O)di-μ-perchlorato-κ4 O:O'-bis-[aqua-(1,4-di-hydro-pyridin-4-one-κO)copper(II)] tetra-aqua-bis-(1,4-di-hydropyridin-4-one-κO)copper(II) tetra-kis-(perchlorate) 1,4-di-hydro-pyridin-4-one disolvate.","authors":"Mark M Turnbull, Christopher P Landee, Jan L Wikaira","doi":"10.1107/S2414314626003494","DOIUrl":"https://doi.org/10.1107/S2414314626003494","url":null,"abstract":"The reaction of copper(II) perchlorate hexa-hydrate with 4-pyridone and pyrazine in 1-propanol serendipitously yielded crystals of the solvated title double salt, [Cu(C5H5NO)2(H2O)4][Cu2(ClO4)2(C5H5NO)4(H2O)2](ClO4)4·2C5H5NO, as a biproduct. The copper cations in both the monometallic complex and the dimeric species exhibit classic Jahn-Teller-like elongations. All coordinating 4-pyridone mol-ecules are in the κ-O coordination mode. The dimeric component exhibits both bridging 4-pyridone and perchlorate ligands. Both complexes and the 4-pyridone mol-ecules are bound together by a network of classical hydrogen bonds. The non-coordinating perchlorate ions were modeled as three-site disordered and one of the coordinating 4-pyridone mol-ecules was modeled as two-site disordered.","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 Pt 4","pages":"x260349"},"PeriodicalIF":0.0,"publicationDate":"2026-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13147921/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147848347","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}

引用次数: 0

2-Amino-5-chloro-pyridin-1-ium barbiturate dihydrate. 2-氨基-5-氯吡啶-1-巴比妥酸盐二水合物。

IUCrData Pub Date : 2026-04-10 eCollection Date: 2026-04-01 DOI: 10.1107/S2414314626003512

Thankappan Ramalakshmi Anantheeswary, Sundaramoorthy Gomathi, Jeyaraman Selvaraj Nirmalram, Franc Perdih

引用次数: 0

(E)-1-(3,3′-Dimethoxy-4′-{[(E)-4-nitrobenzylidene]amino}-[1,1′-biphenyl]-4-yl)-N-(4-nitrophenyl)methanimine (E) 1 -(3,3“-Dimeth-oxy-4”——{[(E) 4-nitro-benzyl-idene]氨基}- [1,1 ' -biphen-yl] 4-yl) - n - (4-nitro-phen-yl) methanimine。

IUCrData Pub Date : 2026-03-01 Epub Date: 2026-04-14 DOI: 10.1107/S2414314626002208

Ouafa Boukhemis , Ahlem Linda Boulkedid , Mehdi Boutebdja , Amel Marir , Mohamed Salah Benlatreche , Erwann Jeanneau

{"title":"(E)-1-(3,3′-Dimethoxy-4′-{[(E)-4-nitrobenzylidene]amino}-[1,1′-biphenyl]-4-yl)-N-(4-nitrophenyl)methanimine","authors":"Ouafa Boukhemis , Ahlem Linda Boulkedid , Mehdi Boutebdja , Amel Marir , Mohamed Salah Benlatreche , Erwann Jeanneau","doi":"10.1107/S2414314626002208","DOIUrl":"10.1107/S2414314626002208","url":null,"abstract":"<div><div>The title compound crystallizes in the monoclinic space group I2/a with one half-molecule in the asymmetric unit. The structure exhibits non-planar Schiff base moieties, extended π-conjugation, and a supramolecular framework consolidated by C—H⋯O, π–π stacking, and C—H⋯π interactions forming layers parallel to the (101) plane.</div></div><div><div>The title compound, C28H22N4O6, crystallizes with one half-molecule in the asymmetric unit centered on a twofold rotation axis located at the midpoint of the central C—C bond. The structure is non-planar overall, with nearly planar anisole-imine and nitrophenyl-methanimine fragments. In the crystal, a cooperative network of intermolecular C—H⋯O hydrogen bonds organizes the molecules into layers parallel to the (101) plane, which are further consolidated by offset π–π stacking between centrosymmetrically related phenyl rings and C—H⋯π interactions. Collectively, these non-covalent interactions contribute to the cohesion of the three-dimensional supramolecular framework.<blockquote><div><figure><img><ol><li>Download: Download high-res image (193KB)</li><li>Download: Download full-size image</li></ol></figure></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147641158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

1,3-Bis(4-bromophenyl)-1H-imidazol-3-ium tetrafluoroborate 1,3-Bis——4-bromo-phen-yl -1H-imidazol-3-ium tetra-fluoro-borate .

IUCrData Pub Date : 2026-03-01 Epub Date: 2026-04-14 DOI: 10.1107/S2414314626002531

Halliru Ibrahim , Sizwe J. Zamisa , Muhammad D. Bala , Pinkie Ntola

{"title":"1,3-Bis(4-bromophenyl)-1H-imidazol-3-ium tetrafluoroborate","authors":"Halliru Ibrahim , Sizwe J. Zamisa , Muhammad D. Bala , Pinkie Ntola","doi":"10.1107/S2414314626002531","DOIUrl":"10.1107/S2414314626002531","url":null,"abstract":"<div><div>The crystal structure of the title imidazolium salt exhibits structure-directing, intermolecular halogen-bonding patterns through F⋯Br and F⋯πphenyl interactions via the tetrafluoroborate anion.</div></div><div><div>The crystal of the title salt, C15H11Br2N2+·BF4−, contains one half of a 1,3-bis(4-bromophenyl)imidazolium cation and one half of a tetrafluoroborate anion in the asymmetric unit; the complete ions are generated by crystallographic twofold symmetry. The imidazolium cation adopts a syn-periplanar conformation, with the 4-bromophenyl rings inclined to the central imidazolium ring by 36.04 (4)°. In the crystal, the tetrafluoroborate anion participates in structure-directing halogen-bonding contacts through F⋯Br and F⋯π(phenyl) interactions. These are complemented by intermolecular π–π and Br⋯π interactions, which assemble the ions into two-dimensional supramolecular sheets lying parallel to the ac plane. The sheets are further linked by C—H⋯F hydrogen bonds, forming ring motifs of graph sets R22(7) and R21(4) within a three-dimensional supramolecular network.<blockquote><div><figure><img><ol><li>Download: Download high-res image (219KB)</li><li>Download: Download full-size image</li></ol></figure></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147641128","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

2-Methoxy-4-[1-(4-methoxyphenyl)-4,5-diphenyl-1H-imidazol-2-yl]phenol 2-Meth-oxy-4 - [1 - (4-meth-oxy-phen-yl) 4, 5-diphenyl-1H-imidazol-2-yl]苯酚。

IUCrData Pub Date : 2026-03-01 Epub Date: 2026-04-14 DOI: 10.1107/S2414314626003160

Seeralan Nagaraj , Nagarajan Loganathan

引用次数: 0

On the crystal structure of tribenzyltin(IV) iodide, Bz3SnI: a correction 三苄基碘化锡Bz3SnI晶体结构的修正。

IUCrData Pub Date : 2026-03-01 Epub Date: 2026-04-14 DOI: 10.1107/S2414314626002142

Nadia-Ammane Reuter , Hans Reuter

{"title":"On the crystal structure of tribenzyltin(IV) iodide, Bz3SnI: a correction","authors":"Nadia-Ammane Reuter , Hans Reuter","doi":"10.1107/S2414314626002142","DOIUrl":"10.1107/S2414314626002142","url":null,"abstract":"<div><div>Single crystals of tribenzyltin(IV) iodide, prepared from hexabenzyldistannoxane, Bz3SnOSnBz3, and hydroiodic acid, have been characterized by single-crystal X-ray diffraction in order to clarify some inconsistencies in the original structure determination. In particular, the present study provides a significantly longer tin–iodide distance, which corresponds much better with those in related structural studies.</div></div><div><div>Tribenzyliodidotin(IV), [Sn(C7H7)3I], has been prepared and its crystal structure determined in order to clarify some discrepancies in a previous report. The compound does not crystallize in the rhombohedral space group R3 as originally assumed [Wang et al. (2011#). Wuji Huaxue Xuebao, 27, 487–490], but in the monoclinic space group Cc, and also does not have a tin–iodide distance of 2.452 (3) but of 2.7165 (2) Å. Furthermore, the molecules are not associated in strands via iodide bridges but are isolated from each other, with their dipole moments forming an angle of 23.53 (1)° to the c-glide plane of the space group.<blockquote><div><figure><img><ol><li>Download: Download high-res image (237KB)</li><li>Download: Download full-size image</li></ol></figure></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147641152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dimethyl 2,7-di-tert-butylpyrene-4,9-dicarboxylate 二甲基2 7-di-tert-butyl-pyrene-4 9-di-carboxyl-ate。

IUCrData Pub Date : 2026-03-01 Epub Date: 2026-04-14 DOI: 10.1107/S2414314626002488

Tetsuji Moriguchi , Rea Okuyama , Misa Sasaki , Noriko Miyoshi

引用次数: 0