Information card for entry 1543535

Structure parameters

• Chemical name: 4-[(3-Phenyl-4,5-dihydroisoxazol-5-yl)methyl]-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one
• Formula: C18 H16 N2 O2 S
• Calculated formula: C18 H16 N2 O2 S
• SMILES: c12ccccc1N(C(=O)CS2)CC1CC(=NO1)c1ccccc1
• Title of publication: 4-[(3-Phenyl-4,5-dihydroisoxazol-5-yl)methyl]-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one
• Authors of publication: Sebbar, Nada Kheira; Ellouz, Mohamed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x161012
• a: 11.7526 ± 0.0003 Å
• b: 10.4082 ± 0.0003 Å
• c: 25.5656 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3127.27 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes