Information card for entry 7120119

Structure parameters

• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: NC1=C(C(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: 27.1608 ± 0.0007 Å
• b: 6.9059 ± 0.0002 Å
• c: 21.9106 ± 0.0009 Å
• α: 90°
• β: 127.11 ± 0.001°
• γ: 90°
• Cell volume: 3277.45 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No