Information card for entry 2018656

Structure parameters

• Chemical name: 2-(2-Oxo-2-phenylethyl)-4<i>H</i>-1,2,4-triazolo[3,4- <i>c</i>][1,4]benzothiazin-1(2<i>H</i>)-one
• Formula: C17 H13 N3 O2 S
• Calculated formula: C17 H13 N3 O2 S
• SMILES: c1c2c(ccc1)n1c(CS2)nn(c1=O)CC(=O)c1ccccc1
• Title of publication: Three novel benzothiazine-fused triazoles as potential centrally acting muscle relaxants
• Authors of publication: Ravikumar, Krishnan; Sridhar, Balasubramanian; Hariharakrishnan, Venkatasubramanian; Singh, Awadesh Narain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o475 - o480
• a: 11.6248 ± 0.0018 Å
• b: 14.92 ± 0.002 Å
• c: 8.5909 ± 0.0013 Å
• α: 90°
• β: 102.564 ± 0.003°
• γ: 90°
• Cell volume: 1454.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes