Information card for entry 7152053

Structure parameters

• Chemical name: 1'-cyclopropyl-4-methyl-1H,1'H-spiro[pyridine-2,2'- pyrido[2,3-d]pyrimidine]-3,4',6(3'H)-trione
• Formula: C16.5 H17 N4 O3.5
• Calculated formula: C16.5 H17 N4 O3.5
• SMILES: CC(=O)C.C12(C(=O)C(=CC(=O)N1)C)N(C1CC1)c1ncccc1C(=O)N2
• Title of publication: Synthesis and oxidation of 2-hydroxynevirapine, a metabolite of the HIV reverse transcriptase inhibitor nevirapine.
• Authors of publication: Antunes, Alexandra M. M.; Novais, David A.; Ferreira da Silva, J. L.; Santos, Pedro P.; Conceição Oliveira, M; Beland, Frederick A.; Matilde Marques, M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 7822 - 7835
• a: 21.528 ± 0.01 Å
• b: 8.433 ± 0.004 Å
• c: 17.211 ± 0.008 Å
• α: 90°
• β: 94.65 ± 0.016°
• γ: 90°
• Cell volume: 3114 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No