Information card for entry 2005764

Structure parameters

• Chemical name: 4-Bromo-2H-1,3-Benzoxazine-2,4(1H)-dione
• Formula: C8 H4 Br N O3
• Calculated formula: C8 H4 Br N O3
• SMILES: Brc1cc2C(=O)OC(=O)Nc2cc1
• Title of publication: 6-Bromo-2<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)-dione at 153K
• Authors of publication: Lubini, P.; Wouters, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3108 - 3110
• a: 24.904 ± 0.005 Å
• b: 6.029 ± 0.0012 Å
• c: 5.164 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 775.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections: 0.1424
• Weighted residual factors for significantly intense reflections: 0.1343
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes