Information card for entry 4510038

Structure parameters

• Formula: C31 H20 Cl2 N2 O3 S
• Calculated formula: C31 H20 Cl2 N2 O3 S
• SMILES: Clc1cc([C@@H]2[C@@H]3N(CSC3)[C@@]3([C@@]42N=C(OC4=O)c2ccccc2)c2cccc4cccc(c24)C3=O)ccc1Cl.Clc1cc([C@H]2[C@H]3N(CSC3)[C@]3([C@]42N=C(OC4=O)c2ccccc2)c2cccc4cccc(c24)C3=O)ccc1Cl
• Title of publication: Efficient and regioselective synthesis of novel functionalized dispiropyrrolidines and their cytotoxic activities.
• Authors of publication: Yang, Jin-Ming; Hu, Yu; Li, Qiang; Yu, Fan; Cao, Jian; Fang, Dong; Huang, Zhi-Bin; Shi, Da-Qing
• Journal of publication: ACS combinatorial science
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 139 - 145
• a: 10.912 ± 0.002 Å
• b: 15.206 ± 0.003 Å
• c: 16.341 ± 0.003 Å
• α: 90°
• β: 95.182 ± 0.006°
• γ: 90°
• Cell volume: 2700.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No