Information card for entry 1553855

Structure parameters

• Formula: C18 H16 Cl N O4 S
• Calculated formula: C18 H16 Cl N O4 S
• SMILES: S1(=O)(=O)c2c(cccc2)[C@H]2[C@@H]1[C@@H](N[C@@H]2C(=O)OC)c1ccc(Cl)cc1
• Title of publication: Enantioselective construction of tricyclic pyrrolidine-fused benzo[b]thiophene 1,1-dioxide derivatives via copper(i)-catalyzed asymmetric 1,3-dipolar cycloaddition
• Authors of publication: Deng, Hua; He, Fu-Sheng; Li, Cong-Shan; Yang, Wu-Lin; Deng, Wei-Ping
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2343
• a: 5.1621 ± 0.0006 Å
• b: 16.3247 ± 0.0018 Å
• c: 20.251 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1706.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No