Information card for entry 4037519

Structure parameters

• Formula: C12 H20 N2 O4
• Calculated formula: C12 H20 N2 O4
• SMILES: O=C1NC(OC)CC(=C(N1)CCCC)C(=O)OC
• Title of publication: Nucleophile-Mediated Ring Expansion of 5-Acyl-substituted 4-Mesyloxymethyl-1,2,3,4-tetrahydropyrimidin-2-ones in the Synthesis of 7-Membered Analogues of Biginelli Compounds and Related Heterocycles.
• Authors of publication: Fesenko, Anastasia A.; Grigoriev, Mikhail S.; Shutalev, Anatoly D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 8085 - 8110
• a: 8.3266 ± 0.0002 Å
• b: 20.7583 ± 0.0005 Å
• c: 7.9994 ± 0.0002 Å
• α: 90°
• β: 108.102 ± 0.001°
• γ: 90°
• Cell volume: 1314.23 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No