Information card for entry 2102174

Structure parameters

• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• SMILES: O=C(Nc1c(cccc1)C)CC(=O)C
• Title of publication: Comparison of the structural motifs of acetoacetanilides and related azo pigments
• Authors of publication: Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1046 - 1053
• a: 7.3247 ± 0.001 Å
• b: 12.108 ± 0.002 Å
• c: 10.7479 ± 0.0014 Å
• α: 90°
• β: 99.357 ± 0.013°
• γ: 90°
• Cell volume: 940.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes