Information card for entry 2226595

Structure parameters

• Chemical name: Ethyl 1,6-dimethyl-2-oxo-4-(quinolin-4-yl)-1,2,3,4-tetrahydropyrimidine-5- carboxylate
• Formula: C18 H19 N3 O3
• Calculated formula: C18 H19 N3 O3
• SMILES: O=C(OCC)C1=C(N(C(=O)NC1c1ccnc2ccccc12)C)C
• Title of publication: Ethyl 1,6-dimethyl-2-oxo-4-(quinolin-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Zubatyuk, Roman I.; Shishkin, Oleg V.; Ihmels, Heiko; Lebedyeva, Iryna A.; Povstyanoy, Mykhaylo V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1762 - o1763
• a: 8.5039 ± 0.001 Å
• b: 9.4637 ± 0.0011 Å
• c: 10.7503 ± 0.0011 Å
• α: 110.799 ± 0.01°
• β: 95.807 ± 0.009°
• γ: 97.339 ± 0.009°
• Cell volume: 792.08 ± 0.17 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: 0.0751
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes