Information card for entry 7120120

Structure parameters

• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: NC1=C([C@@H](C[C@H](O1)c1ccccc1)c1ccc(OC)cc1)C#N
• Title of publication: Dynamic kinetic asymmetric transfer hydrogenation-cyclization tandem reaction: an easy access to chiral 3,4-dihydro-2H-pyran-carbonitriles
• Authors of publication: Zheng, Dongsong; Zhao, Qiankun; Hu, Xiaoying; Cheng, Tanyu; Liu, Guohua; Wang, Wei
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.7979 ± 0.0017 Å
• b: 6.8652 ± 0.0012 Å
• c: 12.478 ± 0.002 Å
• α: 90°
• β: 94.477 ± 0.004°
• γ: 90°
• Cell volume: 836.8 ± 0.2 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: 0.0618
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No