Information card for entry 7210169

Structure parameters

• 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 ų
• 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