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Information card for entry 2239084
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| Coordinates | 2239084.cif |
|---|---|
| Structure factors | 2239084.hkl |
| Original IUCr paper | HTML |
| Common name | Enrofloxacinium oxalate |
|---|---|
| Chemical name | Bis-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-1-ethylpiperazin-1-ium] oxalate |
| Formula | C40 H46 F2 N6 O10 |
| Calculated formula | C40 H46 F2 N6 O10 |
| SMILES | Fc1c(N2CC[NH+](CC2)CC)cc2n(cc(c(=O)c2c1)C(=O)O)C1CC1.Fc1c(N2CC[NH+](CC2)CC)cc2n(cc(c(=O)c2c1)C(=O)O)C1CC1.[O-]C(=O)C(=O)[O-] |
| Title of publication | Enrofloxacinium oxalate |
| Authors of publication | Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o200 - o201 |
| a | 9.8552 ± 0.0005 Å |
| b | 13.3056 ± 0.0008 Å |
| c | 15.6124 ± 0.0008 Å |
| α | 68.987 ± 0.005° |
| β | 84.74 ± 0.004° |
| γ | 73.093 ± 0.005° |
| Cell volume | 1828.32 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239084.cif 2239084.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239084.cif 2239084.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239084.cif 2239084.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239084.cif 2239084.hkl |
| 104972 | 2014-03-11 | cif/ hkl/ Adding structures of 2239084 via cif-deposit CGI script. |
2239084.cif 2239084.hkl |
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Users of the data should acknowledge the original authors of the
structural data.