Information card for entry 1506762

Structure parameters

• Formula: C22 H19 N3 O3
• Calculated formula: C22 H19 N3 O3
• SMILES: O=N(=O)C[C@@H]([C@H]1CCc2c(cccc2)C1=C(C#N)C#N)c1ccc(OC)cc1.O=N(=O)C[C@H]([C@@H]1CCc2c(cccc2)C1=C(C#N)C#N)c1ccc(OC)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: 7.074 ± 0.001 Å
• b: 15.601 ± 0.002 Å
• c: 17.909 ± 0.003 Å
• α: 90°
• β: 91.76 ± 0.02°
• γ: 90°
• Cell volume: 1975.5 ± 0.5 ų
• Cell temperature: 287 ± 2 K
• Ambient diffraction temperature: 287 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No