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Information card for entry 4510820
Preview
| Coordinates | 4510820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H31 Cl F N3 O7 |
|---|---|
| Calculated formula | C28 H31 Cl F N3 O7 |
| SMILES | [Cl-].Fc1cc2c(=O)c(cn(c2c(OC)c1N1C[C@H]2[NH2+]CCC[C@H]2C1)C1CC1)C(=O)O.OC(=O)c1ccc(O)cc1 |
| Title of publication | A Twist in Cocrystals of Salts: Changes in Packing and Chloride Coordination Lead to Opposite Trends in the Biopharmaceutical Performance of Fluoroquinolone Hydrochloride Cocrystals |
| Authors of publication | Martínez-Alejo, Juan M.; Domínguez-Chávez, Jorge G.; Rivera-Islas, Jesús; Herrera-Ruiz, Dea; Höpfl, Herbert; Morales-Rojas, Hugo; Senosiain, Juan P. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 6 |
| Pages of publication | 3078 |
| a | 7.779 ± 0.002 Å |
| b | 17.321 ± 0.004 Å |
| c | 10.313 ± 0.003 Å |
| α | 90° |
| β | 103.685 ± 0.004° |
| γ | 90° |
| Cell volume | 1350.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179655 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08. |
4510820.cif |
| 119062 | 2014-07-05 | cif/ Updating files of 4510818, 4510819, 4510820 Original log message: Adding full bibliography for 4510818--4510820.cif. |
4510820.cif |
| 113231 | 2014-05-09 | cif/ Adding structures of 4510820 via cif-deposit CGI script. |
4510820.cif |
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Users of the data should acknowledge the original authors of the
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