Information card for entry 2311885

Structure parameters

• Common name: N-benzyl-1,4-dihydronicotinamide
• Chemical name: 1-Benzyl-1,4-dihydropyridine-3-carboxamide
• Formula: C13 H14 N2 O
• Calculated formula: C13 H14 N2 O
• SMILES: O=C(N)C1=CN(Cc2ccccc2)C=CC1
• Title of publication: N-Benzylnicotinamide and N-benzyl-1,4-dihydronicotinamide: useful models for NAD⁺ and NADH.
• Authors of publication: Moore, John M.; Hall, Jasmine M.; Dilling, Wendell L.; Jensen, Anton W.; Squattrito, Philip J.; Giolando, Patrick; Kirschbaum, Kristin
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 7
• Pages of publication: 531 - 535
• a: 12.0186 ± 0.0008 Å
• b: 5.7435 ± 0.0004 Å
• c: 16.1124 ± 0.0011 Å
• α: 90°
• β: 94.474 ± 0.001°
• γ: 90°
• Cell volume: 1108.83 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No