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Information card for entry 7125076
Preview
| Coordinates | 7125076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Sparfloxacin-methyl paraben cocrystal |
|---|---|
| Chemical name | 5-Amino-1-cyclopropyl-7-[(3R,5S)3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid-methyl 4-hydroxy benzoate |
| Formula | C27 H30 F2 N4 O6 |
| Calculated formula | C27 H30 F2 N4 O6 |
| Title of publication | Crystal engineering of a zwitterionic drug to neutral cocrystals: a general solution for floxacins. |
| Authors of publication | Gunnam, Anilkumar; Suresh, Kuthuru; Ganduri, Ramesh; Nangia, Ashwini |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 85 |
| Pages of publication | 12610 - 12613 |
| a | 9.423 ± 0.005 Å |
| b | 12.742 ± 0.007 Å |
| c | 12.89 ± 0.007 Å |
| α | 62.717 ± 0.009° |
| β | 70.16 ± 0.009° |
| γ | 76.407 ± 0.01° |
| Cell volume | 1288 ± 1.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1037 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7125076.cif |
| 234490 | 2019-11-23 | cif/ Adding structures of 7125076, 7125077, 7125078, 7125079 via cif-deposit CGI script. |
7125076.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.