Information card for entry 1517848

Structure parameters

• Formula: C27 H31 N2 O5
• Calculated formula: C27 H31 N2 O5
• SMILES: O(c1cc2CCN(c3ccc(cc3)C)[C@@H](c2cc1OC)C1=CCN(C1=O)C(=O)OC(C)(C)C)C.O(c1cc2C=CN(c3ccc(cc3)C)[C@@H](c2cc1OC)C1=CCN(C1=O)C(=O)OC(C)(C)C)C
• Title of publication: Organocatalyzed Asymmetric Oxidative Coupling of α-Csp(3)-H of Tertiary Amines to α,β-Unsaturated γ-Butyrolactam: Synthesis of MBH-Type Products.
• Authors of publication: Ma, Yunxia; Zhang, Gen; Zhang, Jinlong; Yang, Dongxu; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 5358 - 5361
• a: 38.5889 ± 0.0017 Å
• b: 38.5889 ± 0.0017 Å
• c: 6.4839 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8361.6 ± 0.6 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2453
• Weighted residual factors for all reflections included in the refinement: 0.2669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No