Information card for entry 7115978

Structure parameters

• Formula: C25 H23 Br N3 O4 S2
• Calculated formula: C25 H23 Br N3 O4 S2
• SMILES: Brc1ccc([C@@H]2N(S(=O)(=O)c3ccc(C)cc3)C(=S)N[C@@]32c2ccccc2N(C3=O)C)cc1.OC
• Title of publication: A Mannich/cyclization cascade process for the asymmetric synthesis of spirocyclic thioimidazolidineoxindoles
• Authors of publication: Hao Cai; Yu Zhou; Dong Zhang; Jinyi Xu; Hong Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14771
• a: 8.9006 ± 0.0005 Å
• b: 16.8997 ± 0.0009 Å
• c: 17.3802 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2614.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1076
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No