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Information card for entry 2241650
Preview
| Coordinates | 2241650.cif |
|---|---|
| Structure factors | 2241650.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182292 (current) | 2016-04-28 | cif/ hkl/ Adding structures of 2241650 via cif-deposit CGI script. |
2241650.cif 2241650.hkl |
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Users of the data should acknowledge the original authors of the
structural data.