Information card for entry 2005172

Structure parameters

• Chemical name: 3-(Isopropylamino)-4-methyl-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-dioxide
• Formula: C10 H14 N4 O2 S
• Calculated formula: C10 H14 N4 O2 S
• SMILES: S1(=O)(=O)N=C(N(c2ccncc12)C)NC(C)C
• Title of publication: 3-Isopropylamino-4-methyl-4<i>H</i>-pyrido[4,3-<i>e</i>][1,2,4]thiadiazine 1,1-Dioxide
• Authors of publication: Dupont, L.; Pirotte, B.; de Tullio, P.; Delarge, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1741 - 1743
• a: 6.2084 ± 0.0007 Å
• b: 13.0294 ± 0.0014 Å
• c: 15.0456 ± 0.0011 Å
• α: 90°
• β: 95.709 ± 0.006°
• γ: 90°
• Cell volume: 1211 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1519
• Weighted residual factors for significantly intense reflections: 0.1458
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.186
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No