Information card for entry 2211042

Structure parameters

• Chemical name: 7-Acetamido-4-methyl-2H-1-benzopyran-2-one
• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: N(c1ccc2c(cc(=O)oc2c1)C)C(=O)C
• Title of publication: 7-Acetamido-4-methyl-2<i>H</i>-1-benzopyran-2-one
• Authors of publication: Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Ding, Tie-Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5196 - o5198
• a: 8.011 ± 0.004 Å
• b: 8.155 ± 0.004 Å
• c: 8.354 ± 0.004 Å
• α: 86.733 ± 0.006°
• β: 87.655 ± 0.006°
• γ: 71.606 ± 0.005°
• Cell volume: 516.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes