Information card for entry 1503500

Structure parameters

• Formula: C12 H10 Br N3 O3
• Calculated formula: C12 H10 Br N3 O3
• SMILES: Brc1cc2[C@@]3(CNC(=O)[C@H]3C#N)C(=O)Nc2cc1.O
• Title of publication: Synthesis of highly functionalized chiral 3,3'-disubstituted oxindoles via an organocatalytic enantioselective Michael addition of nitroalkanes to indolylidenecyanoacetates.
• Authors of publication: Liu, Lu; Wu, Deyan; Zheng, Shu; Li, Tengfei; Li, Xiangmin; Wang, Sinan; Li, Jian; Li, Hao; Wang, Wei
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 134 - 137
• a: 7.2587 ± 0.0007 Å
• b: 10.3598 ± 0.001 Å
• c: 16.6645 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1253.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No