Information card for entry 2209488

Structure parameters

• Common name: methyclothiazide
• Chemical name: 6-chloro-3-chloromethyl-3,4-dihydro-2-methyl-7-sulfamoyl-1,2,4-benzo- thiadiazine 1,1-dioxide
• Formula: C9 H11 Cl2 N3 O4 S2
• Calculated formula: C9 H11 Cl2 N3 O4 S2
• SMILES: c1(c(cc2c(c1)S(=O)(=O)N(C(CCl)N2)C)Cl)S(=O)(=O)N
• Title of publication: Methyclothiazide: a hydrogen-bonded layer structure
• Authors of publication: Zhou, Hua; Hu, Ning-Hai; Li, Zhi-Gang; Dou, Yan-Li; Xu, Jing-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3009 - o3010
• a: 9.5251 ± 0.0005 Å
• b: 15.4476 ± 0.0008 Å
• c: 19.3226 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2843.1 ± 0.3 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 1 K
• Number of distinct elements: 6
• 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: 0.037
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes