Information card for entry 2227938

Structure parameters

• Chemical name: 1-(2-Oxo-3,4-dihydro-2<i>H</i>-1,3-benzoxazin-4-yl)urea monohydrate
• Formula: C9 H11 N3 O4
• Calculated formula: C9 H11 N3 O4
• SMILES: O1C(=O)NC(NC(=O)N)c2ccccc12.O
• Title of publication: 1-(2-Oxo-3,4-dihydro-2<i>H</i>-1,3-benzoxazin-4-yl)urea monohydrate
• Authors of publication: Kurbanova, Malahat M.; Novruzova, Aysel B.; Gurbanov, Atash V.; Ismaylova, Sheyda R.; Maharramov, Abel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2348
• a: 5.3393 ± 0.001 Å
• b: 8.5465 ± 0.0016 Å
• c: 21.846 ± 0.004 Å
• α: 90°
• β: 95.472 ± 0.004°
• γ: 90°
• Cell volume: 992.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1166
• 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