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Information card for entry 7210171
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| Coordinates | 7210171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | trans- 2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalene-1,4-dione |
|---|---|
| Formula | C20 H15 O3 |
| Calculated formula | C20 H15 O3 |
| SMILES | C1(=C(C(=O)c2c(C1=O)cccc2)O)[C@H]1CC[C@H](C(C)(C)C)CC1 |
| 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 | 5.9504 ± 0.0007 Å |
| b | 12.4798 ± 0.0015 Å |
| c | 12.9769 ± 0.0016 Å |
| α | 107.582 ± 0.002° |
| β | 100.95 ± 0.002° |
| γ | 103.635 ± 0.002° |
| Cell volume | 856.55 ± 0.18 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1535 |
| Residual factor for significantly intense reflections | 0.093 |
| Weighted residual factors for significantly intense reflections | 0.2532 |
| Weighted residual factors for all reflections included in the refinement | 0.2959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| 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 |
|---|---|---|---|
| 180432 (current) | 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. |
7210171.cif |
| 87050 | 2013-07-13 | cif/ Adding structures of 7210168, 7210169, 7210170, 7210171, 7210172, 7210173, 7210174, 7210175 via cif-deposit CGI script. |
7210171.cif |
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Users of the data should acknowledge the original authors of the
structural data.