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Information card for entry 1574147
Preview
| Coordinates | 1574147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | BILASTINE HYDROCHLORIDE TETRA HYDRATE |
|---|---|
| Chemical name | BILASTINE HYDROCHLORIDE TETRA HYDRATE |
| Formula | C28 H46 Cl N3 O7 |
| Calculated formula | C28 H46 Cl N3 O7 |
| SMILES | CCOCCn1c2ccccc2nc1C1CC[NH+](CC1)CCc1ccc(cc1)C(C)(C)C(=O)O.[Cl-].O.O.O.O |
| a | 9.2405 ± 0.0006 Å |
| b | 12.572 ± 0.0008 Å |
| c | 13.1588 ± 0.0008 Å |
| α | 90° |
| β | 96.847 ± 0.003° |
| γ | 90° |
| Cell volume | 1517.78 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298416 (current) | 2025-03-13 | cif/ Adding structures of 1574143, 1574144, 1574145, 1574146, 1574147, 1574148, 1574149 via cif-deposit CGI script. |
1574147.cif |
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Users of the data should acknowledge the original authors of the
structural data.