Information card for entry 7245130

Structure parameters

• Chemical name: 2,4-dimethoxy-8,8-dimethyl-5-phenyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinolin-6(7H)-one
• Formula: C21 H23 N3 O3
• Calculated formula: C21 H23 N3 O3
• SMILES: C12=C(C(=O)CC(C1)(C)C)C(c1c(nc(nc1N2)OC)OC)c1ccccc1
• Title of publication: Synthesis, crystal structure and in silico studies of novel 2,4-dimethoxy-tetrahydropyrimido[4,5-b]quinolin-6(7H)-ones
• Authors of publication: Patel, Subham G.; Vala, Ruturajsinh M.; Patel, Paras J.; Upadhyay, Dipti B.; Ramkumar, V.; Gardas, Ramesh L.; Patel, Hitendra M.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 18806 - 18820
• a: 11.3367 ± 0.0006 Å
• b: 13.5799 ± 0.0007 Å
• c: 13.0546 ± 0.0006 Å
• α: 90°
• β: 108.872 ± 0.002°
• γ: 90°
• Cell volume: 1901.73 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.556
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No