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Information card for entry 7215695
Preview
| Coordinates | 7215695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Levofloxacin 3,5-dinitrobenzoate 1:2 |
|---|---|
| Formula | C32 H28 F N7 O16 |
| Calculated formula | C32 H28 F N7 O16 |
| SMILES | Fc1cc2c(=O)c(cn3c2c(OC[C@@H]3C)c1N1CC[NH+](CC1)C)C(=O)O.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)O.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-] |
| Title of publication | New crystalline salt forms of levofloxacin: conformational analysis and attempts towards the crystal structure prediction of the anhydrous form |
| Authors of publication | Singh, Shiv Shankar; Thakur, Tejender S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 20 |
| Pages of publication | 4215 |
| a | 9.135 ± 0.002 Å |
| b | 12.008 ± 0.003 Å |
| c | 16.533 ± 0.005 Å |
| α | 79.91 ± 0.013° |
| β | 78.135 ± 0.014° |
| γ | 73.833 ± 0.013° |
| Cell volume | 1691.1 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215695.cif |
| 180487 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/56. |
7215695.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7215695.cif |
| 112840 | 2014-05-05 | cif/ Adding structures of 7215688, 7215689, 7215690, 7215691, 7215692, 7215693, 7215694, 7215695 via cif-deposit CGI script. |
7215695.cif |
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Users of the data should acknowledge the original authors of the
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