Information card for entry 7152426

Structure parameters

• Formula: C22 H15 Br N4 O3
• Calculated formula: C22 H15 Br N4 O3
• SMILES: Brc1c2[C@@]3([C@@](N=CC3(C#N)C#N)(c3ccccc3)C(=O)OC)C(=O)N(c2ccc1)C
• Title of publication: Enantioselective synthesis of 3,3'-dihydropyrryl-spirooxindoles via an organocatalytic three-component reaction.
• Authors of publication: Wei, Wen-Tao; Chen, Chun-Xia; Lu, Rui-Jiong; Wang, Jin-Jia; Zhang, Xue-Jing; Yan, Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 27
• Pages of publication: 5245 - 5252
• a: 9.26806 ± 0.00016 Å
• b: 13.0043 ± 0.0002 Å
• c: 16.2697 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1960.9 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0312
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No