Information card for entry 2233685

Structure parameters

• Chemical name: 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4- tetrahydropyrimidine-2,4-dione ethanol hemisolvate
• Formula: C21 H29 N2 O5.5
• Calculated formula: C21 H29 N2 O5.5
• SMILES: O=C1NC(=O)C(=C(N1COCC1CC1)Cc1cc(OC)c(OC)cc1)CC.OCC
• Title of publication: 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate
• 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: o349 - o350
• a: 14.0251 ± 0.0005 Å
• b: 9.4285 ± 0.0003 Å
• c: 30.8606 ± 0.0012 Å
• α: 90°
• β: 91.58 ± 0.003°
• γ: 90°
• Cell volume: 4079.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0892
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes