Information card for entry 2213610

Structure parameters

• Chemical name: Isopropyl 2-oxo-3,4-dihydro-1,4-benzoxazine-4-acetate
• Formula: C13 H15 N O4
• Calculated formula: C13 H15 N O4
• SMILES: N1(CC(=O)Oc2c1cccc2)CC(=O)OC(C)C
• Title of publication: Isopropyl 2-oxo-3,4-dihydro-1,4-benzoxazine-4-acetate
• 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: 5
• Pages of publication: o2542 - o2543
• a: 13.632 ± 0.006 Å
• b: 9.587 ± 0.004 Å
• c: 10.24 ± 0.005 Å
• α: 90°
• β: 108.349 ± 0.006°
• γ: 90°
• Cell volume: 1270.2 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.125
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.274
• 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