Information card for entry 2008834

Structure parameters

• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: O=C(O)c1c(NC(=O)C)cccc1
• Title of publication: Redetermination of <i>N</i>-acetylanthranilic acid at 158K
• Authors of publication: Kovalevsky, A. Yu.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: IUC9900093
• a: 10.619 ± 0.005 Å
• b: 30.105 ± 0.014 Å
• c: 10.582 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3383 ± 2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections: 1.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes