Information card for entry 2311884

Structure parameters

• Common name: N-benzylnicotinamide
• Chemical name: 3-Aminocarbonyl-1-benzylpyridinium bromide
• Formula: C13 H13 Br N2 O
• Calculated formula: C13 H13 Br N2 O
• SMILES: [Br-].O=C(N)c1c[n+](Cc2ccccc2)ccc1
• 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: 4.7443 ± 0.0003 Å
• b: 39.332 ± 0.002 Å
• c: 6.7618 ± 0.0004 Å
• α: 90°
• β: 100.99 ± 0.003°
• γ: 90°
• Cell volume: 1238.63 ± 0.13 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No