Information card for entry 2015788

Structure parameters

• Chemical name: (4S)-trans-4-ethylammonio-5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran- 2-sulfonamide 7,7-dioxide chloride
• Formula: C10 H17 Cl N2 O4 S3
• Calculated formula: C10 H17 Cl N2 O4 S3
• SMILES: [Cl-].S1(=O)(=O)[C@H](C[C@H]([NH2+]CC)c2cc(sc12)S(=O)(=O)N)C
• Title of publication: Dorzolamide hydrochloride: an antiglaucoma agent
• Authors of publication: Krishnan Ravikumar; Balasubramanian Sridhar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o108 - o110
• a: 8.1272 ± 0.0006 Å
• b: 10.0646 ± 0.0008 Å
• c: 18.2504 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1492.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes