Information card for entry 8106957

Structure parameters

• Formula: C16 H13 N O2 S
• Calculated formula: C16 H13 N O2 S
• SMILES: s1c2CCCCc2c2c(=O)oc(nc12)c1ccccc1
• Title of publication: Crystal structure of 2-phenyl-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d][1,3]oxazin-4-one, C16H13NO2S
• Authors of publication: Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 623 - 625
• a: 8.0873 ± 0.0004 Å
• b: 12.782 ± 0.0007 Å
• c: 13.5574 ± 0.0007 Å
• α: 74.88 ± 0.002°
• β: 75.421 ± 0.002°
• γ: 76.391 ± 0.002°
• Cell volume: 1287.61 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No