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Information card for entry 7220558
Preview
| Coordinates | 7220558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H33 Cl N O4.5 |
|---|---|
| Calculated formula | C25 H33 Cl N O4.5 |
| SMILES | [Cl-].O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C[C@@H]2[N+]3([C@@H](CC2)C1)CCCC3.O.O |
| Title of publication | Systematic solvate screening of trospium chloride: discovering hydrates of a long-established pharmaceutical |
| Authors of publication | Sládková, V.; Skalická, T.; Skořepová, E.; Čejka, J.; Eigner, V.; Kratochvíl, B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 25 |
| Pages of publication | 4712 |
| a | 39.7859 ± 0.0005 Å |
| b | 6.9575 ± 0.0001 Å |
| c | 17.1898 ± 0.0004 Å |
| α | 90° |
| β | 100.099 ± 0.0014° |
| γ | 90° |
| Cell volume | 4684.6 ± 0.14 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for significantly intense reflections | 1.97 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.91 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193656 (current) | 2017-03-04 | cif/7: Fixing Z values and formulae |
7220558.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220558.cif |
| 143392 | 2015-07-10 | cif/ Updating files of 7220553, 7220554, 7220555, 7220556, 7220557, 7220558, 7220559 Original log message: Adding full bibliography for 7220553--7220559.cif. |
7220558.cif |
| 137331 | 2015-05-26 | cif/ Adding structures of 7220553, 7220554, 7220555, 7220556, 7220557, 7220558, 7220559 via cif-deposit CGI script. |
7220558.cif |
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Users of the data should acknowledge the original authors of the
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