Information card for entry 7108216

Structure parameters

• Formula: C27 H23 N3 O6
• Calculated formula: C27 H23 N3 O6
• SMILES: N#CC1([C@](CC(=C1c1ccc(cc1)C)C(=O)OC)(C(=C)C(=O)OCC)c1ccc(N(=O)=O)cc1)C#N
• Title of publication: Phosphine-catalyzed asymmetric [4+1] annulation of Morita-Baylis-Hillman carbonates with dicyano-2-methylenebut-3-enoates
• Authors of publication: Xiao-nan Zhang; Hong-Ping Deng; Long Huang; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8664
• a: 10.2839 ± 0.0004 Å
• b: 15.4819 ± 0.0006 Å
• c: 15.8271 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2519.9 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No