Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7016834
Preview
| Coordinates | 7016834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ((1,10-phenanthroline)di(5-amino-1-cyclopropyl-7-((3S,5R)-3,5- dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3- carboxylato-kappa$2!O,O)zinc(ii)) bis methanol solvate |
|---|---|
| Chemical name | [(1,10-phenanthroline)di(5-amino-1-cyclopropyl-7-((3S,5R)-3,5- dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylato- κ^2^O,O)zinc(II)] bis methanol solvate |
| Formula | C54 H66 F4 N10 O10 Zn |
| Calculated formula | C54 H66 F4 N10 O10 Zn |
| SMILES | C1(=O)C2=CN(c3c(C2=[O][Zn]24([n]5cccc6c5c5c(ccc[n]25)cc6)(O1)OC(=O)C1=CN(c2c(C1=[O]4)c(c(c(c2F)N1C[C@@H](C)N[C@H](C1)C)F)N)C1CC1)c(c(c(c3F)N1C[C@H](C)N[C@@H](C1)C)F)N)C1CC1.CO.CO.CO.CO |
| 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 | 14.774 ± 0.005 Å |
| b | 15.85 ± 0.005 Å |
| c | 23.734 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5558 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0848 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
7016834.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. |
7016834.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016834.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016834.cif |
| 28089 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7016834, 7016835 via cif-deposit CGI script. |
7016834.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.