Information card for entry 4037776

Structure parameters

• Formula: C24 H17 N
• Calculated formula: C24 H17 N
• SMILES: n1cc2ccccc2c2cccc(c12)c1c2ccccc2ccc1C
• Title of publication: Chiral and Regenerable NAD(P)H Models Enabled Biomimetic Asymmetric Reduction: Design, Synthesis, Scope and Mechanistic Studies.
• Authors of publication: Wang, Jie; Zhao, Zi-Biao; Zhao, Yanan; Luo, Gen; Zhu, Zhou-Hao; Luo, Yi; Zhou, Yong-Gui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.6813 ± 0.0002 Å
• b: 10.6444 ± 0.0003 Å
• c: 19.1425 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1768.91 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No