Information card for entry 4037775

Structure parameters

• Formula: C24 H17 N O
• Calculated formula: C24 H17 N O
• SMILES: n1c2ccccc2c2cccc(c2c1)c1c(OC)ccc2c1cccc2
• 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: 9.5211 ± 0.0003 Å
• b: 7.4342 ± 0.0003 Å
• c: 12.6425 ± 0.0005 Å
• α: 90°
• β: 103.291 ± 0.001°
• γ: 90°
• Cell volume: 870.89 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No