Information card for entry 2017183

Structure parameters

• Chemical name: 4-Benzoyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-2-carbonitrile
• Formula: C16 H12 N2 O2
• Calculated formula: C16 H12 N2 O2
• SMILES: c1(ccccc1)C(=O)N1c2ccccc2OC(C1)C#N
• Title of publication: 4-Benzoyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model
• Authors of publication: Ejsmont, Krzysztof; Joly, Jean-Pierre; Wenger, Emmanuel; Guillot, Benoit; Jelsch, Christian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o342 - o344
• a: 11.892 ± 0.0004 Å
• b: 7.359 ± 0.0002 Å
• c: 15.886 ± 0.001 Å
• α: 90°
• β: 107.2 ± 0.004°
• γ: 90°
• Cell volume: 1328.06 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.117
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0219
• Weighted residual factors for all reflections included in the refinement: 0.0231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No