Information card for entry 2202210

Structure parameters

• Chemical name: 3-phenyl-4a,5-dihydro-1,2,4-triazolo[3,4-b][1,3]benzothiazine
• Formula: C15 H11 N3 S
• Calculated formula: C15 H11 N3 S
• SMILES: S1c2n(c(nn2)c2ccccc2)Cc2c1cccc2
• Title of publication: 3-Phenyl-4a,5-dihydro-1,2,4-triazolo[3,4-<i>b</i>][1,3]benzothiazine
• Authors of publication: P. G. Aravindan; V. Rajakannan; M. Yogavel; D. Velmurugan; A. Senthilvelan; Il-Hawn Suh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o622 - o624
• a: 11.5674 ± 0.0015 Å
• b: 10.1948 ± 0.0019 Å
• c: 21.433 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2527.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes