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Information card for entry 7016835
Preview
| Coordinates | 7016835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | trans-(diaquadi((S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1- yl)-7-oxo-3,7-dihydro-2H-(1,4)oxazino(2,3,4-ij)quinoline-6-carboxylato- kappa$2!O,O)zinc(ii)) dihydrate |
|---|---|
| Chemical name | trans-[diaquadi((S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7- dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylato-κ^2^O,O)zinc(II)] dihydrate |
| Formula | C36 H46 F2 N6 O12 Zn |
| Calculated formula | C36 H46 F2 N6 O12 Zn |
| SMILES | [Zn]12(OC(=O)c3cn4c5c(c3=[O]1)cc(F)c(N1CCN(CC1)C)c5OC[C@@H]4C)(OC(=O)c1cn3c4c(c1=[O]2)cc(F)c(N1CCN(CC1)C)c4OC[C@@H]3C)([OH2])[OH2].O.O |
| Title of publication | Interaction of Zn(ii) with quinolone drugs: Structure and biological evaluation. |
| Authors of publication | Tarushi, Alketa; Polatoglou, Eleni; Kljun, Jakob; Turel, Iztok; Psomas, George; Kessissoglou, Dimitris P. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 37 |
| Pages of publication | 9461 - 9473 |
| a | 10.97 ± 0.005 Å |
| b | 9.739 ± 0.005 Å |
| c | 17.92 ± 0.005 Å |
| α | 90° |
| β | 98.158 ± 0.005° |
| γ | 90° |
| Cell volume | 1895.1 ± 1.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7016835.cif |
| 179872 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/68. |
7016835.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016835.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016835.cif |
| 28089 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7016834, 7016835 via cif-deposit CGI script. |
7016835.cif |
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