Information card for entry 2103078

Structure parameters

• Common name: Chlorothiazide
• Chemical name: 6-chloro-4H-1,2,4-benzathiadiazine-7-sulfonamide-1,1-dioxide
• Formula: C7 H6 Cl N3 O4 S2
• Calculated formula: C7 H6 Cl N3 O4 S2
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)N=CNc2c1
• 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: 4.8499 ± 0.0003 Å
• b: 6.3694 ± 0.0004 Å
• c: 8.9106 ± 0.0006 Å
• α: 74.401 ± 0.001°
• β: 83.865 ± 0.001°
• γ: 80.524 ± 0.001°
• Cell volume: 260.93 ± 0.03 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Goodness-of-fit parameter for all reflections: 2.624
• Diffraction radiation probe: neutron
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No