Information card for entry 1506761

Structure parameters

• Formula: C21 H16 Cl N3 O2
• Calculated formula: C21 H16 Cl N3 O2
• SMILES: Clc1ccc([C@@H]([C@H]2C(=C(C#N)C#N)c3ccccc3CC2)CN(=O)=O)cc1
• Title of publication: Asymmetric direct vinylogous Michael reaction of activated alkenes to nitroolefins catalyzed by modified cinchona alkaloids.
• Authors of publication: Xue, Dong; Chen, Ying-Chun; Wang, Qi-Wei; Cun, Ling-Feng; Zhu, Jin; Deng, Jin-Gen
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 5293 - 5296
• a: 9.153 ± 0.001 Å
• b: 12.666 ± 0.002 Å
• c: 15.801 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1831.8 ± 0.4 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No