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Information card for entry 7210169
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| Coordinates | 7210169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Atovaquone |
|---|---|
| Chemical name | trans-2-(4-(4-chlorophenyl) cyclohexyl)-3-hydroxynaphthalene-1,4-dione |
| Formula | C22 H19 Cl O3 |
| Calculated formula | C22 H19 Cl O3 |
| SMILES | Clc1ccc([C@H]2CC[C@H](C3=C(O)C(=O)c4c(C3=O)cccc4)CC2)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 | 5.9369 ± 0.0007 Å |
| b | 18.358 ± 0.002 Å |
| c | 16.6699 ± 0.0018 Å |
| α | 90° |
| β | 97.334 ± 0.002° |
| γ | 90° |
| Cell volume | 1802 ± 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 | 0.1274 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| 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. |
7210169.cif |
| 87050 | 2013-07-13 | cif/ Adding structures of 7210168, 7210169, 7210170, 7210171, 7210172, 7210173, 7210174, 7210175 via cif-deposit CGI script. |
7210169.cif |
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Users of the data should acknowledge the original authors of the
structural data.