Information card for entry 4115730

Structure parameters

• Formula: C25 H31 N2 O3.5
• Calculated formula: C25 H31 N2 O3.5
• Title of publication: Metal Ion-Catalyzed Cycloaddition vs Hydride Transfer Reactions of NADH Analogues with p-Benzoquinones
• Authors of publication: Shunichi Fukuzumi; Yoshinori Fujii; Tomoyoshi Suenobu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 10191 - 10199
• a: 28.519 ± 0.008 Å
• b: 14.996 ± 0.003 Å
• c: 10.628 ± 0.003 Å
• α: 90°
• β: 96.35 ± 0.03°
• γ: 90°
• Cell volume: 4517 ± 2 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 2.86
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No