Information card for entry 7210172

Structure parameters

• Chemical name: 2-cyclohexyl-3-hydroxynaphthalene-1,4-dione
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O=C1c2c(C(=O)C(=C1O)C1CCCCC1)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: 14.401 ± 0.003 Å
• b: 5.3279 ± 0.0009 Å
• c: 17.393 ± 0.003 Å
• α: 90°
• β: 98.926 ± 0.003°
• γ: 90°
• Cell volume: 1318.4 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• 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: 0.081
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No