Information card for entry 2239049

Structure parameters

• Chemical name: 4-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-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(N1Cc1nnn(c1)Cc1ccccc1)cccc2
• Title of publication: 4-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Authors of publication: Sebbar, Nada Kheira; Zerzouf, Abdelfettah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o160 - o161
• a: 13.283 ± 0.002 Å
• b: 5.3661 ± 0.001 Å
• c: 23.281 ± 0.004 Å
• α: 90°
• β: 96.633 ± 0.01°
• γ: 90°
• Cell volume: 1648.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes