Information card for entry 2239463

Structure parameters

• Chemical name: 4-[(1-Benzyl-1,2,3-triazol-5-yl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Formula: C18 H16 N4 O S
• Calculated formula: C18 H16 N4 O S
• SMILES: O=C1CSc2c(N1Cc1cnnn1Cc1ccccc1)cccc2
• Title of publication: 4-[(1-Benzyl-1,2,3-triazol-5-yl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Authors of publication: Sebbar, Nada Kheira; El Fal, Mohammed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o363 - o364
• a: 34.5438 ± 0.0015 Å
• b: 6.0102 ± 0.0002 Å
• c: 15.6138 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3241.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes