Information card for entry 2226275

Structure parameters

• Chemical name: 3-Phenyl-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]oxazin-1-one
• Formula: C13 H9 N O2
• Calculated formula: C13 H9 N O2
• SMILES: o1c(=O)c2n(ccc2)cc1c1ccccc1
• Title of publication: 3-Phenyl-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]oxazin-1-one
• Authors of publication: Khan, Salman Tariq; Yu, Peng; Chantrapromma, Suchada; Guo, Yong-En; Afza, Nighat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1469
• a: 5.87 ± 0.001 Å
• b: 3.8345 ± 0.0007 Å
• c: 21.733 ± 0.004 Å
• α: 90°
• β: 91.059 ± 0.007°
• γ: 90°
• Cell volume: 489.09 ± 0.15 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes