Information card for entry 7151294

Structure parameters

• Formula: C18 H22 N2 O3
• Calculated formula: C18 H22 N2 O3
• Title of publication: The design and synthesis of 9-phenylcyclohepta[d]pyrimidine-2,4-dione derivatives as potent non-nucleoside inhibitors of HIV reverse transcriptase.
• Authors of publication: Wang, Xiaowei; Lou, Qinghua; Guo, Ying; Xu, Yang; Zhang, Zhili; Liu, Junyi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 17
• Pages of publication: 3252 - 3258
• a: 8.2013 ± 0.0012 Å
• b: 10.5938 ± 0.0016 Å
• c: 10.916 ± 0.0017 Å
• α: 114.849 ± 0.003°
• β: 101.576 ± 0.003°
• γ: 99.321 ± 0.003°
• Cell volume: 810.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No