Information card for entry 2207426

Structure parameters

• Chemical name: 3a,8c-Dichloro-8b-phenyl-3a,3b,8b,8c-tetrahydro-2-methyl-1H- [1]benzothieno[2',3':3,4]cyclobuta[1,2-c]pyrrole-1,3(2H)-dione
• Formula: C19 H13 Cl2 N O2 S
• Calculated formula: C19 H13 Cl2 N O2 S
• SMILES: Cl[C@@]12[C@](Cl)(C(=O)N(C)C2=O)[C@@]2(c3ccccc3)c3ccccc3S[C@@H]12.Cl[C@]12[C@@](Cl)(C(=O)N(C)C2=O)[C@]2(c3ccccc3)c3ccccc3S[C@H]12
• Title of publication: 3a,8c-Dichloro-8b-phenyl-3a,3b,8b,8c-tetrahydro-2-methyl-1<i>H</i>-[1]benzothieno[2',3':3,4]cyclobuta[1,2-<i>c</i>]pyrrole-1,3(2<i>H</i>)-dione
• Authors of publication: Hui-Ying An; Zhi-Feng Lu; Yong-Miao Shen; Shan Lu; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4331 - o4332
• a: 8.339 ± 0.0017 Å
• b: 8.681 ± 0.0017 Å
• c: 13.268 ± 0.003 Å
• α: 71.08 ± 0.03°
• β: 77.21 ± 0.03°
• γ: 85.31 ± 0.03°
• Cell volume: 886 ± 0.4 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes