Information card for entry 1519242

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=C(Nc1ncccc1)c1ccc(cc1)C
• Title of publication: 4-Methyl-N-pyridin-2-yl-benzamide
• Authors of publication: Coles, Simon J.; Threlfall, Terry L.; Mayer, Thomas A.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 201
• a: 5.9447 ± 0.0012 Å
• b: 7.789 ± 0.0016 Å
• c: 12.333 ± 0.003 Å
• α: 97.75 ± 0.03°
• β: 94.54 ± 0.03°
• γ: 106.5 ± 0.03°
• Cell volume: 538.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No