Information card for entry 2212596

Structure parameters

• Chemical name: 2-Carbamoyl-3-pyridyl benzoate
• Formula: C13 H10 N2 O3
• Calculated formula: C13 H10 N2 O3
• SMILES: O=C(Oc1c(nccc1)C(=O)N)c1ccccc1
• Title of publication: 2-Carbamoyl-3-pyridyl benzoate
• Authors of publication: Gilles Gasser; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1421 - o1422
• a: 8.1955 ± 0.001 Å
• b: 10.5805 ± 0.0013 Å
• c: 14.6556 ± 0.0015 Å
• α: 104.457 ± 0.009°
• β: 100.951 ± 0.009°
• γ: 102.729 ± 0.009°
• Cell volume: 1159.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes