Information card for entry 1512395

Structure parameters

• Formula: C27 H26 Br N O4 S
• Calculated formula: C27 H26 Br N O4 S
• SMILES: Brc1c([C@H]([C@]2(SCc3ccccc3)C(=O)Nc3c2cccc3)C(=O)O)cccc1.O1CCCC1
• Title of publication: A Facile Approach for the Asymmetric Synthesis of Oxindoles with a 3-Sulfenyl-Substituted Quaternary Stereocenter.
• Authors of publication: Dou, Xiaowei; Zhou, Bo; Yao, Weijun; Zhong, Fangrui; Jiang, Chunhui; Lu, Yixin
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 4920 - 4923
• a: 9.2559 ± 0.0004 Å
• b: 7.6278 ± 0.0004 Å
• c: 17.566 ± 0.0009 Å
• α: 90°
• β: 95.99 ± 0.002°
• γ: 90°
• Cell volume: 1233.43 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No