Information card for entry 2018657

Structure parameters

• Chemical name: Ethyl 3-oxo-2-(1-oxo-1<i>H</i>,4<i>H</i>-1,2,4-triazolo[3,4- <i>c</i>][1,4]benzothiazin-2-yl)-3-phenylpropanoate
• Formula: C20 H17 N3 O4 S
• Calculated formula: C20 H17 N3 O4 S
• SMILES: CCOC(=O)C(n1nc2n(c1=O)c1ccccc1SC2)C(=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: 13.6533 ± 0.0014 Å
• b: 12.7279 ± 0.0013 Å
• c: 22.2927 ± 0.0019 Å
• α: 90°
• β: 100.601 ± 0.003°
• γ: 90°
• Cell volume: 3807.9 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes