Information card for entry 4022588

Structure parameters

• Formula: C21 H22 N O4
• Calculated formula: C21 H22 N O4
• SMILES: O([C@H]1CC(=O)N([C@@]1(O)C=C)Cc1ccc(OC)cc1)Cc1ccccc1
• Title of publication: Mechanism for the Regioselective Asymmetric Addition of Grignard Reagents to Malimides: A Computational Exploration
• Authors of publication: Jian-Liang Ye; Pei-Qiang Huang; Xin Lu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 35 - 42
• a: 11.073 ± 0.003 Å
• b: 6.2528 ± 0.0019 Å
• c: 13.753 ± 0.005 Å
• α: 90°
• β: 96.555 ± 0.014°
• γ: 90°
• Cell volume: 946 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No