Information card for entry 1553431

Structure parameters

• Formula: C31 H28 N4 O3
• Calculated formula: C31 H28 N4 O3
• SMILES: O=C1N(c2c([C@@]1(NC(=O)OC(C)(C)C)CC(=C(C#N)C#N)c1ccccc1)cccc2)Cc1ccccc1
• Title of publication: An organocatalytic enantioselective vinylogous Mannich reaction of α,α-dicyanoolefins with isatin N-Boc ketimines
• Authors of publication: Zhu, Yi; Li, Yao; Meng, Qingbin; Li, Xin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 709
• a: 9.837 ± 0.002 Å
• b: 10.113 ± 0.002 Å
• c: 14.456 ± 0.003 Å
• α: 90°
• β: 106.063 ± 0.008°
• γ: 90°
• Cell volume: 1382 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No