Information card for entry 2103079

Structure parameters

• Common name: Hydrochlorothiazide form II
• Chemical name: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxide
• Formula: C7 H8 Cl N3 O4 S2
• Calculated formula: C7 H8 Cl N3 O4 S2
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NCNc2c1
• Title of publication: Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data
• Authors of publication: Broder, Charlotte K.; Fabbiani, Francesca P. A.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: 101 - 107
• a: 9.4855 ± 0.0003 Å
• b: 8.3325 ± 0.0002 Å
• c: 15.1201 ± 0.0004 Å
• α: 90°
• β: 113.24 ± 0.003°
• γ: 90°
• Cell volume: 1098.09 ± 0.06 ų
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 2.81
• Diffraction radiation probe: neutron
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No