Information card for entry 1502051

Structure parameters

• Formula: C22 H25 Br N2 O3 S3
• Calculated formula: C22 H25 Br N2 O3 S3
• SMILES: Brc1ccccc1[C@H]([C@]1(C(=O)SC(=N1)SCC)C(C)C)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Asymmetric aza-Mannich addition: synthesis of modified chiral 2-(ethylthio)-thiazolone derivatives with anticancer potency.
• Authors of publication: Liu, Xiaodong; Deng, Leijiao; Song, Hongjin; Jia, Huazhen; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1494 - 1497
• a: 7.7364 ± 0.0015 Å
• b: 13.139 ± 0.003 Å
• c: 24.286 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2468.6 ± 0.9 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: 0.0645
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No