Information card for entry 2230729

Structure parameters

• Chemical name: 3-Amino-4-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2,5-thiadiazole 1,1-dioxide
• Formula: C10 H14 N4 O2 S
• Calculated formula: C10 H14 N4 O2 S
• SMILES: C1(=NS(=O)(=O)NC1c1ccc(cc1)N(C)C)N
• Title of publication: 3-Amino-4-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2,5-thiadiazole 1,1-dioxide
• Authors of publication: Arslan, N. Burcu; Ertürk, Aliye Gediz; Kazak, Canan; Bekdemir, Yunus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1736
• a: 7.2587 ± 0.0008 Å
• b: 9.8187 ± 0.0008 Å
• c: 16.893 ± 0.002 Å
• α: 90°
• β: 101.325 ± 0.01°
• γ: 90°
• Cell volume: 1180.5 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes