Information card for entry 7210171

Structure parameters

• 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 ų
• 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