Information card for entry 2018655

Structure parameters

• Chemical name: 4<i>H</i>-1,2,4-Triazolo[3,4-<i>c</i>][1,4]benzothiazin-1(2<i>H</i>)-one
• Formula: C9 H7 N3 O S
• Calculated formula: C9 H7 N3 O S
• SMILES: c1c2c(ccc1)n1c(CS2)n[nH]c1=O
• 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: 14.6307 ± 0.0011 Å
• b: 8.5718 ± 0.0007 Å
• c: 28.083 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3521.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes