Information card for entry 7210174

Structure parameters

• Chemical name: cis-2-(4-(4-chlorophenyl) cyclohexyl) -3-chloronaphthalene-1,4-dione
• Formula: C22 H18 Cl2 O2
• Calculated formula: C22 H18 Cl2 O2
• SMILES: C1C[C@H](C2=C(Cl)C(=O)c3c(C2=O)cccc3)CC[C@@H]1c1ccc(Cl)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: 5.977 ± 0.0018 Å
• b: 12.226 ± 0.004 Å
• c: 13.103 ± 0.004 Å
• α: 103.814 ± 0.005°
• β: 90.038 ± 0.004°
• γ: 95.271 ± 0.006°
• Cell volume: 925.6 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No