Information card for entry 1552340

Structure parameters

• Formula: C34 H46 N4 O
• Calculated formula: C34 H46 N4 O
• SMILES: O=C(NC(c1ccccc1)c1ccccc1)[C@H]1N([C@H]2CCC[C@H]2C1)/C(=N/C1CCCCC1)NC1CCCCC1
• Title of publication: Enantioselective carbene insertion into N‒H bond of benzophenone imine
• Authors of publication: Yang, Jian; Ruan, Peiran; Yang, Wei; Feng, Xiaoming; Liu, Xiaohua
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.3578 ± 0.0002 Å
• b: 16.004 ± 0.0002 Å
• c: 16.8541 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3063.57 ± 0.08 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No