Information card for entry 2241650

Structure parameters

• Chemical name: (5<i>R</i>)-5-ethylamino-3-(3-methoxypropyl)-2,2-dioxo-2,9-dithia-3-azabicyclo[4.3.0]nona-1(6)7-diene-8-sulfonamide
• Formula: C12 H21 N3 O5 S3
• Calculated formula: C12 H21 N3 O5 S3
• SMILES: S(=O)(=O)(N)c1sc2S(=O)(=O)N(C[C@H](NCC)c2c1)CCCOC
• Title of publication: Crystal structure of Brinzolamide: a carbonic anhydrase inhibitor
• Authors of publication: Zheng, Huirong; Lou, Benyong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 692 - 695
• a: 9.698 ± 0.002 Å
• b: 8.8127 ± 0.0019 Å
• c: 10.133 ± 0.002 Å
• α: 90°
• β: 92.248 ± 0.003°
• γ: 90°
• Cell volume: 865.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes