Information card for entry 2100580

Structure parameters

• Common name: o-acetoamidobenzoic acid alpha polymorph
• Chemical name: α-o-acetoamidobenzoic acid
• Formula: C9 H10 N2 O2
• Calculated formula: C9 H10 N2 O2
• SMILES: O=C(N)c1c(NC(=O)C)cccc1
• Title of publication: Accurate molecular structures and hydrogen bonding in two polymorphs of <i>ortho</i>-acetamidobenzamide by single-crystal neutron diffraction
• Authors of publication: Broder, Charlotte K.; Barnett, Sarah A.; Gutmann, Matthias J.; Shankland, Kenneth; Wilson, Chick C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: 926 - 930
• a: 4.8591 ± 0.0012 Å
• b: 14.395 ± 0.003 Å
• c: 12.25 ± 0.003 Å
• α: 90°
• β: 92.151 ± 0.016°
• γ: 90°
• Cell volume: 856.2 ± 0.3 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 2 K
• Number of distinct elements: 4
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No