| Synthesis and Crystal Structure of Ethyl 4-(2-Chloro-4-fluorophenyl)-6-hydroxy-3oxo-1,3-dihydro-5-isobenzofurancarboxylate | |
| Alternative Title | Synthesis and Crystal Structure of Ethyl 4-（2-Chloro-4-fluorophenyl）-6-hydroxy-3-oxo-1,3-dihydro-5-isobenzofurancarboxylate |
| Xu XiaoQian1; Wang XiaoKui1; Yang ShiYing3; Zheng ZhiBing1; Zhao GuoMing1; Li Song1 | |
| 2010 | |
| Source Publication | CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
 |
| ISSN | 0254-5861 |
| Volume | 29Issue:1Pages:43-46 |
| Abstract | The crystal structure of the title compound (C17H12ClFO5, M-r = 350.72) was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P2(1)/c, with a = 7.693(1), b = 15.767(1), c = 12.986(1) angstrom, beta = 97.23(1)degrees, V = 1562.6(2) angstrom(3), Z = 4, D-c = 1.491 g/cm(3), lambda(MoK alpha) = 0.71073, F(000) = 720, mu(MoK alpha) = 0.280 mm(-1), R = 0.0563 and wR = 0.1674. A total of 3592 unique reflections were collected, of which 2462 with I > 2 sigma(I) were observed. Five-membered lactone rings and hydroxyl-substituted phenyl rings are approximately coplanar with their dihedral angle of 4.1 degrees. The dihedral angle between two different phenyl rings is 71.3 degrees. To our interest, intramolecular O(1)-H(1)center dot center dot center dot O(4) hydrogen bonds could be found in each molecule. Intramolecular hydrogen bonds and intermolecular van der Waals force contribute to the stability of the structure. |
| Other Abstract | The crystal structure of the title compound（C17H12ClFO5,Mr=350.72） was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/c,with a=7.693（1）,b=15.767（1）,c=12.986（1）,β=97.23（1）°,V=1562.6（2）3,Z=4,Dc= 1.491 g/cm3,λ（MoKα）=0.71073,F（000）=720,μ（MoKα）=0.280 mm-1,R=0.0563 and wR=0.1674.A total of 3592 unique reflections were collected,of which 2462 with Ⅰ＆gt;2σ（Ⅰ） were observed.Five-membered lactone rings and hydroxyl-substituted phenyl rings are approximately coplanar with their dihedral angle of 4.1°. The dihedral angle between two different phenyl rings is 71.3°. To our interest, intramolecular O（1）-H（1）…O（4） hydrogen bonds could be found in each molecule. Intramolecular hydrogen bonds and intermolecular van der Waals force contribute to the stability of the structure. |
| Keyword | ALKYNE CYCLOTRIMERIZATION MYCOPHENOLIC ACID PHTHALIDES isobenzofurancarboxylate phthalide crystal structure synthesis |
| Indexed By | CSCD |
| Language | 英语 |
| Funding Project | [National High-tech RD Program] ; [National Basic Research Program of China] |
| CSCD ID | CSCD:3819170 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/157465 |
| Collection | 中国科学院金属研究所 |
| Affiliation | 1.Acad Mil Med Sci, Institute Pharmacol & Toxicol, Beijing 100850, Peoples R China 2.中国科学院金属研究所 3.Chinese Acad Med Sci, Institute Mat Med, Beijing 100050, Peoples R China Institute Mat Med 4.Peking Union Med Coll, Beijing 100050, Peoples R China |
| Recommended Citation GB/T 7714 | Xu XiaoQian,Wang XiaoKui,Yang ShiYing,et al. Synthesis and Crystal Structure of Ethyl 4-(2-Chloro-4-fluorophenyl)-6-hydroxy-3oxo-1,3-dihydro-5-isobenzofurancarboxylate[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2010,29(1):43-46. |
| APA | Xu XiaoQian,Wang XiaoKui,Yang ShiYing,Zheng ZhiBing,Zhao GuoMing,&Li Song.(2010).Synthesis and Crystal Structure of Ethyl 4-(2-Chloro-4-fluorophenyl)-6-hydroxy-3oxo-1,3-dihydro-5-isobenzofurancarboxylate.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,29(1),43-46. |
| MLA | Xu XiaoQian,et al."Synthesis and Crystal Structure of Ethyl 4-(2-Chloro-4-fluorophenyl)-6-hydroxy-3oxo-1,3-dihydro-5-isobenzofurancarboxylate".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 29.1(2010):43-46. |
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