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Information card for entry 7210173
Preview
| Coordinates | 7210173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | trans -2-(4-(4-chlorophenyl)cyclohexyl)-3-chloronaphthalene-1,4-dione |
|---|---|
| Formula | C22 H18 Cl2 O2 |
| Calculated formula | C22 H18 Cl2 O2 |
| SMILES | ClC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2c(C1=O)cccc2 |
| Title of publication | Crystal structures and binding studies of atovaquone and its derivatives with cytochrome bc1: a molecular basis for drug design |
| Authors of publication | Nayak, Susanta K.; Mallik, Srijita Basu; Kanaujia, Shankar Prasad; Sekar, Kanagaraj; Ranganathan, K. R.; Ananthalakshmi, V.; Jeyaraman, G.; Saralaya, S. S.; Rao, K. Sundararaja; Shridhara, K.; Nagarajan, K.; Row, Tayur N. Guru |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 24 |
| Pages of publication | 4871 |
| a | 10.3671 ± 0.0011 Å |
| b | 7.0515 ± 0.0007 Å |
| c | 25.102 ± 0.002 Å |
| α | 90° |
| β | 99.777 ± 0.002° |
| γ | 90° |
| Cell volume | 1808.4 ± 0.3 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1457 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
7210173.cif |
| 180432 | 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 7/21/01. |
7210173.cif |
| 87050 | 2013-07-13 | cif/ Adding structures of 7210168, 7210169, 7210170, 7210171, 7210172, 7210173, 7210174, 7210175 via cif-deposit CGI script. |
7210173.cif |
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