Information card for entry 7231546

Structure parameters

• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• Title of publication: Preparation of chiral 3-oxocycloalkanecarbonitrile and its derivatives by crystallization-induced diastereomer transformation of ketals with chiral 1,2-diphenylethane-1,2-diol
• Authors of publication: Yamashita, Yohei; Maki, Daisuke; Sakurai, Shiho; Fuse, Takumi; Matsumoto, Shoji; Akazome, Motohiro
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 57
• Pages of publication: 32601
• a: 6.2884 ± 0.0003 Å
• b: 9.3902 ± 0.0005 Å
• c: 14.9711 ± 0.0007 Å
• α: 90°
• β: 98.263 ± 0.002°
• γ: 90°
• Cell volume: 874.86 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0367
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No