Information card for entry 4116687

Structure parameters

• Formula: C16 H17 Br I0.5 N2 O Zn0.5
• Calculated formula: C16 H17 Br I0.5 N2 O Zn0.125
• 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: 28.48 ± 0.006 Å
• b: 10.205 ± 0.005 Å
• c: 26.793 ± 0.005 Å
• α: 90°
• β: 123.07 ± 0.01°
• γ: 90°
• Cell volume: 6526 ± 4 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.0826
• Goodness-of-fit parameter for all reflections: 1.431
• Goodness-of-fit parameter for significantly intense reflections: 1.588
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No