Information card for entry 2212684

Structure parameters

• Chemical name: 2-(4-Methylbenzoyloxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4- tetrahydropyrimidin-1-yl)tetrahydrofuran-3-yl 4-methylbenzoate
• Formula: C26 H26 N2 O7
• Calculated formula: C26 H26 N2 O7
• SMILES: O1[C@@H](C[C@H]([C@@H]1COC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C)N1C(=O)NC(=O)C(=C1)C
• Title of publication: 2-(4-Methylbenzoyloxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)tetrahydrofuran-3-yl 4-methylbenzoate
• Authors of publication: Yathirajan, H. S.; Mayekar, Anil N.; Sarojini, B. K.; Narayana, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1395 - o1397
• a: 6.4353 ± 0.0004 Å
• b: 10.6994 ± 0.0007 Å
• c: 34.373 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2366.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes