Information card for entry 7216312

Structure parameters

• Common name: benzthiazide-anhydrate
• Chemical name: 6-chloro-3[[(phenylmethyl)thio]ethyl]4H-1,2,4-benzthothiadiazine- 7-sulfonamide-1,1-dioxide
• Formula: C15 H14 Cl N3 O4 S3
• Calculated formula: C15 H14 Cl N3 O4 S3
• SMILES: Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1
• 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: 10.726 ± 0.002 Å
• b: 9.0275 ± 0.0013 Å
• c: 18.333 ± 0.007 Å
• α: 90°
• β: 97.24 ± 0.02°
• γ: 90°
• Cell volume: 1761 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections: 0.1701
• Weighted residual factors for significantly intense reflections: 0.1642
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No