Information card for entry 2006723

Structure parameters

• Chemical name: 2,4,6-Triphenyl-1,2,5,6-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
• Formula: C25 H24 N2 O2
• Calculated formula: C25 H24 N2 O2
• SMILES: N1=C([C@@H]([C@@H](N[C@@H]1c1ccccc1)c1ccccc1)C(=O)OCC)c1ccccc1
• Title of publication: Ethyl 2,4,6-Triphenyl-1,2,5,6-tetrahydropyrimidine-5-carboxylate at 173K
• Authors of publication: Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: IUC9700020
• a: 9.4775 ± 0.0001 Å
• b: 11.1589 ± 0.0002 Å
• c: 10.7089 ± 0.0002 Å
• α: 90°
• β: 111.505 ± 0.001°
• γ: 90°
• Cell volume: 1053.71 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.0885
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes