Information card for entry 2008261

Structure parameters

• Chemical name: 4-ethyl-2,3-dihydro-4H-pyrido[3,2-e]-1,2,4-thiadiazine 1,1-dioxide
• Formula: C8 H11 N3 O2 S
• Calculated formula: C8 H11 N3 O2 S
• SMILES: S1(=O)(=O)NCN(c2cccnc12)CC
• Title of publication: 4-Ethyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide and 4-ethyl-2,3-dihydro-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide
• Authors of publication: Dupont, Léon; Pirotte, Bernard; Podona, Tchao; Diouf, Ousmane; Delarge, Jacques; De Tullio, Pascal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 461 - 464
• a: 7.7385 ± 0.0012 Å
• b: 12.199 ± 0.003 Å
• c: 20.667 ± 0.002 Å
• α: 90°
• β: 99.735 ± 0.018°
• γ: 90°
• Cell volume: 1922.9 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes