首页 > 最新文献

IUCrData最新文献

英文 中文
2,6-Di-bromo-4-methyl-aniline. 2,6-二溴-4-甲基苯胺。
Pub Date : 2022-06-07 eCollection Date: 2022-06-01 DOI: 10.1107/S2414314622005776
Ouarda Brihi, Meriem Medjani, Hassiba Bougueria, Amel Djedouani, Michelle Francois, Solenne Fleutot, Ali Boudjada

In the title compound, C7H7Br2N, the C-C-C bond angles of the benzene ring are notably distorted and two short intamolecular N-H⋯Br contacts occur. In the crystal, the mol-ecules are linked by N-H⋯N hydrogen bonds to generate C(2) chains propagating in the [100] direction.

在标题化合物 C7H7Br2N 中,苯环的 C-C-C 键角发生了明显的扭曲,并出现了两个短的分子内 N-H⋯Br 接触。在晶体中,分子分子通过 N-H⋯N 氢键连接,生成沿 [100] 方向传播的 C(2) 链。
{"title":"2,6-Di-bromo-4-methyl-aniline.","authors":"Ouarda Brihi, Meriem Medjani, Hassiba Bougueria, Amel Djedouani, Michelle Francois, Solenne Fleutot, Ali Boudjada","doi":"10.1107/S2414314622005776","DOIUrl":"10.1107/S2414314622005776","url":null,"abstract":"<p><p>In the title compound, C<sub>7</sub>H<sub>7</sub>Br<sub>2</sub>N, the C-C-C bond angles of the benzene ring are notably distorted and two short intamolecular N-H⋯Br contacts occur. In the crystal, the mol-ecules are linked by N-H⋯N hydrogen bonds to generate <i>C</i>(2) chains propagating in the [100] direction.</p>","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"7 Pt 6","pages":"x220577"},"PeriodicalIF":0.0,"publicationDate":"2022-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462035/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40669520","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
Ethyl 2-[4-(4-meth-oxy-benz-yl)-3-methyl-6-oxopyridazin-1-yl]acetate. Ethyl 2-[4-(4-meth-oxy-benz-yl)-3-methyl-6-oxopyridazin-1-yl]acetate.
Pub Date : 2022-06-07 eCollection Date: 2022-06-01 DOI: 10.1107/S241431462200582X
Younes Zaoui, Hamza Assila, Joel T Mague, Abdulsalam Alsubari, Jamal Taoufik, Youssef Ramli, Mhammed Ansar

In the title mol-ecule, C17H20N2O4, the inner part of the ester substituent is nearly perpendicular to the di-hydro-pyridazine ring, forming a dihedral angle of 83.21 (7)°. In the crystal, inversion dimers are formed by pairwise C-H⋯O inter-actions with the dimers connected into chains extending along the b-axis direction by C-H⋯π(ring) inter-actions. The chains are connected by π-stacking inter-actions to give corrugated layers parallel to the ab plane. The terminal ethyl group is disordered over two two sets of sites with the major component having a site occupancy factor of 0.715 (10).

在标题分子 C17H20N2O4 中,酯取代基的内部部分几乎垂直于二氢哒嗪环,形成 83.21 (7)° 的二面角。在晶体中,反转二聚体由成对的 C-H⋯O 相互作用形成,二聚体通过 C-H⋯π(环)相互作用连接成沿 b 轴方向延伸的链。这些链通过 π-stacking 相互作用连接起来,形成平行于 ab 平面的波纹层。末端乙基在两组位点上无序分布,主要部分的位点占有因子为 0.715 (10)。
{"title":"Ethyl 2-[4-(4-meth-oxy-benz-yl)-3-methyl-6-oxopyridazin-1-yl]acetate.","authors":"Younes Zaoui, Hamza Assila, Joel T Mague, Abdulsalam Alsubari, Jamal Taoufik, Youssef Ramli, Mhammed Ansar","doi":"10.1107/S241431462200582X","DOIUrl":"10.1107/S241431462200582X","url":null,"abstract":"<p><p>In the title mol-ecule, C<sub>17</sub>H<sub>20</sub>N<sub>2</sub>O<sub>4</sub>, the inner part of the ester substituent is nearly perpendicular to the di-hydro-pyridazine ring, forming a dihedral angle of 83.21 (7)°. In the crystal, inversion dimers are formed by pairwise C-H⋯O inter-actions with the dimers connected into chains extending along the <i>b</i>-axis direction by C-H⋯π(ring) inter-actions. The chains are connected by π-stacking inter-actions to give corrugated layers parallel to the <i>ab</i> plane. The terminal ethyl group is disordered over two two sets of sites with the major component having a site occupancy factor of 0.715 (10).</p>","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"7 Pt 6","pages":"x220582"},"PeriodicalIF":0.0,"publicationDate":"2022-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462039/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40669522","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
(Z)-4-Chloro-N-{3-[(4-chlorophenyl)sulfonyl]-2,3-dihydrobenzo[d]thiazol-2-ylidene}benzene-sulfonamide. (Z)-4-氯-N-{3-[(4-氯苯基)磺酰基]-2,3-二氢苯并[d]噻唑-2-亚基}苯磺酰胺。
Pub Date : 2017-01-01 Epub Date: 2017-06-20 DOI: 10.1107/S2414314617008653
Sydney M Watkins, Timothy J Hagen, Timothy S Perkins, Chong Zheng

The title compound, C19H12Cl2N2O4S3, is related to a ditosylated 2-iminobenzothiazole with the two methyl groups on the two phenyl rings replaced by chlorine. There is a weak intramolecular π-π contact between the two phenyl rings, with a centroid-to-centroid distance of 4.004 (2) Å. The dihedral angle between the rings is 9.96 (13)°. An intramolecular C-H⋯O hydrogen bond stabilizes the molecular conformation.

标题化合物 C19H12Cl2N2O4S3 与二对基化的 2-亚氨基苯并噻唑有关,两个苯基环上的两个甲基被氯取代。两个苯基环之间存在微弱的分子内 π-π 接触,中心距为 4.004 (2) Å。分子内的 C-H⋯O 氢键稳定了分子构象。
{"title":"(<i>Z</i>)-4-Chloro-<i>N</i>-{3-[(4-chlorophenyl)sulfonyl]-2,3-dihydrobenzo[<i>d</i>]thiazol-2-ylidene}benzene-sulfonamide.","authors":"Sydney M Watkins, Timothy J Hagen, Timothy S Perkins, Chong Zheng","doi":"10.1107/S2414314617008653","DOIUrl":"10.1107/S2414314617008653","url":null,"abstract":"<p><p>The title compound, C<sub>19</sub>H<sub>12</sub>Cl<sub>2</sub>N<sub>2</sub>O<sub>4</sub>S<sub>3</sub>, is related to a ditosylated 2-iminobenzothiazole with the two methyl groups on the two phenyl rings replaced by chlorine. There is a weak intramolecular <i>π</i>-<i>π</i> contact between the two phenyl rings, with a centroid-to-centroid distance of 4.004 (2) Å. The dihedral angle between the rings is 9.96 (13)°. An intramolecular C-H⋯O hydrogen bond stabilizes the molecular conformation.</p>","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"2 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2017-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5808994/pdf/nihms915086.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"35832422","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
期刊
IUCrData
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1