Information card for entry 7150100

Structure parameters

• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: N1C(O)(c2c(C1=O)cncc2)c1ccccc1
• Title of publication: Studies on the 4-benzoylpyridine-3-carboxamide entity as a fragment model of the Isoniazid-NAD adduct.
• Authors of publication: Broussy, Sylvain; Bernardes-Génisson, Vania; Gornitzka, Heinz; Bernadou, Jean; Meunier, Bernard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 666 - 669
• a: 10.245 ± 0.002 Å
• b: 7.16 ± 0.0013 Å
• c: 15.02 ± 0.003 Å
• α: 90°
• β: 107.943 ± 0.004°
• γ: 90°
• Cell volume: 1048.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No