Information card for entry 2231499

Structure parameters

• Chemical name: 6-Benzyl 4-ethyl 2-chloro-5,6,7,8-tetrahydropyrido[4,3-<i>d</i>]pyrimidine-4,6-dicarboxylate
• Formula: C18 H18 Cl N3 O4
• Calculated formula: C18 H18 Cl N3 O4
• SMILES: Clc1nc2c(c(n1)C(=O)OCC)CN(CC2)C(=O)OCc1ccccc1
• Title of publication: 6-Benzyl 4-ethyl 2-chloro-5,6,7,8-tetrahydropyrido[4,3-<i>d</i>]pyrimidine-4,6-dicarboxylate
• Authors of publication: Guo, Huan-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2516
• a: 11.53 ± 0.002 Å
• b: 12.384 ± 0.002 Å
• c: 14.01 ± 0.003 Å
• α: 90°
• β: 119.82 ± 0.004°
• γ: 90°
• Cell volume: 1735.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes