Information card for entry 2233686

Structure parameters

• Chemical name: 6-(3,5-Dimethylbenzyyl)-5-ethyl-1-[(3-phenylpropoxy)methyl]-1,2,3,4- tetrahydropyrimidine-2,4-dione
• Formula: C25 H30 N2 O3
• Calculated formula: C25 H30 N2 O3
• SMILES: O=C1NC(=O)C(=C(N1COCCCc1ccccc1)Cc1cc(cc(c1)C)C)CC
• Title of publication: 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(3-phenylpropoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• Authors of publication: El-Brollosy, Nasser R.; El-Emam, Ali A.; Al-Deeb, Omar A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o316
• a: 4.8276 ± 0.0004 Å
• b: 14.9398 ± 0.001 Å
• c: 15.4574 ± 0.0012 Å
• α: 76.949 ± 0.006°
• β: 89.296 ± 0.006°
• γ: 88.267 ± 0.006°
• Cell volume: 1085.53 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes