Information card for entry 2225350

Structure parameters

• Chemical name: 3-Methyl-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]oxazin-1-one
• Formula: C8 H7 N O2
• Calculated formula: C8 H7 N O2
• SMILES: o1c(=O)c2n(ccc2)cc1C
• Title of publication: 3-Methyl-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]oxazin-1-one
• Authors of publication: Khan, Salman Tariq; Yu, Peng; Hua, Erbin; Ali, Syed Nawazish; Nisa, Mehrun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o711
• a: 6.915 ± 0.004 Å
• b: 15.502 ± 0.008 Å
• c: 7.024 ± 0.004 Å
• α: 90°
• β: 112.866 ± 0.008°
• γ: 90°
• Cell volume: 693.8 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes