Information card for entry 2206098

Structure parameters

• Chemical name: 3-(4-Methoxystyryl)-2H-1,4-benzoxazin-2-one
• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: O1c2c(N=C(C1=O)/C=C/c1ccc(OC)cc1)cccc2
• Title of publication: 3-(4-Methoxystyryl)-2<i>H</i>-1,4-benzoxazin-2-one
• Authors of publication: Yan-Chao Wu; Hai-Bin Song; Li Liu; Dong Wang; Yong-Jun Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1590 - o1591
• a: 11.857 ± 0.002 Å
• b: 7.1867 ± 0.0014 Å
• c: 32.253 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2748.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes