Information card for entry 7107701

Structure parameters

• Formula: C27 H27 Br N2 O7
• Calculated formula: C27 H27 Br N2 O7
• SMILES: Brc1cc2[C@@]3([C@@H]([C@](N=C3)(c3ccccc3)C(=O)OC)C(=O)OCC)C(=O)N(C(=O)OC(C)(C)C)c2cc1
• Title of publication: Organocatalytic stereocontrolled synthesis of 3,3'-pyrrolidinyl spirooxindoles by [3+2] annulation of isocyanoesters with methyleneindolinones
• Authors of publication: Liang-Liang Wang; Jian-Fei Bai; Lin Peng; Liang-Wen Qi; Li-Na Jia; Yun-Long Guo; Xi-Ya Luo; Xiaoying Xu; Li-xin Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5175
• a: 11.9894 ± 0.0007 Å
• b: 13.0968 ± 0.0008 Å
• c: 17.2527 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2709.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0273
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No