Information card for entry 4116685

Structure parameters

• Formula: C15 H14 N2 O
• Calculated formula: C15 H14 N2 O
• Title of publication: NAD(P)±NAD(P)H Models. 88. Stereoselection without Steric Effect but Controlled by Electronic Effect of a Carbonyl Group: Syn/Anti Reactivity Ratio, Kinetic Isotope Effect, and an Electron-Transfer Complex as a Reaction Intermediate
• Authors of publication: Atsuyoshi Ohno; Yoshiteru Ishikawa; Norimasa Yamazaki; Mutsuo Okamura; Yasushi Kawai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 1186 - 1192
• a: 8.397 ± 0.001 Å
• b: 12.957 ± 0.001 Å
• c: 11.823 ± 0.002 Å
• α: 90°
• β: 104.32 ± 0.01°
• γ: 90°
• Cell volume: 1246.4 ± 0.3 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.0779
• Goodness-of-fit parameter for all reflections: 1.641
• Goodness-of-fit parameter for significantly intense reflections: 1.631
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No