Information card for entry 2238994

Structure parameters

• Chemical name: Ethyl 2-{5-[(3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• Formula: C15 H16 N4 O3 S
• Calculated formula: C15 H16 N4 O3 S
• SMILES: CCOC(=O)Cn1nnc(c1)CN1C(=O)CSc2c1cccc2
• Title of publication: Ethyl 2-{5-[(3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• 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: o116
• a: 5.6414 ± 0.0002 Å
• b: 11.1604 ± 0.0004 Å
• c: 13.3724 ± 0.0005 Å
• α: 73.823 ± 0.002°
• β: 87.226 ± 0.002°
• γ: 88.566 ± 0.002°
• Cell volume: 807.59 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes