Information card for entry 2100581

Structure parameters

• Common name: o-acetoamidobenzoic acid beta polymorph
• Chemical name: β-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: 7.788 ± 0.001 Å
• b: 8.972 ± 0.002 Å
• c: 12.547 ± 0.002 Å
• α: 90°
• β: 101.12 ± 0.01°
• γ: 90°
• Cell volume: 860.2 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No