Information card for entry 2214444

Structure parameters

• Chemical name: 2-Oxo-3,4-dihydro-1,4-benzoxazine-4-acetic acid
• Formula: C10 H9 N O4
• Calculated formula: C10 H9 N O4
• SMILES: N1(CC(=O)Oc2c1cccc2)CC(=O)O
• Title of publication: 2-Oxo-3,4-dihydro-1,4-benzoxazine-4-acetic acid
• Authors of publication: Hong-Gang Li; Jian-Min Dou; Da-Cheng Li; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3092 - o3092
• a: 21.782 ± 0.003 Å
• b: 9.743 ± 0.002 Å
• c: 9.271 ± 0.002 Å
• α: 90°
• β: 108.178 ± 0.002°
• γ: 90°
• Cell volume: 1869.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes