Information card for entry 7216313

Structure parameters

• Common name: benzthiazide-monohydrate
• Chemical name: 6-chloro-3[[(phenylmethyl)thio]ethyl]4H-1,2,4-benzthothiadiazine- 7-sulfonamide-1,1-dioxide monohydrate
• Formula: C15 H16 Cl N3 O5 S3
• Calculated formula: C15 H16 Cl N3 O5 S3
• SMILES: Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1.O
• Title of publication: Conformational pseudo-polymorphism and hydrogen bonding: benzthiazide anhydrate and monohydrate, an antihypertensive drug
• Authors of publication: Prabakaran, Ponraj; Umadevi, Balakrishnan; Panneerselvam, Pathus; Muthiah, Packianathan Thomas; Bocelli, Gabriele; Righi, Lara
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 86
• Pages of publication: 487
• a: 12.243 ± 0.002 Å
• b: 4.905 ± 0.002 Å
• c: 31.957 ± 0.003 Å
• α: 90°
• β: 96.34 ± 0.03°
• γ: 90°
• Cell volume: 1907.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No