Information card for entry 4036825

Structure parameters

• Chemical name: 1-((3R*,4R*)-2,2-bis(4-methoxyphenyl)-4-methyl-5-oxotetrahydrofuran-3-yl)- 1,3-dimethylurea
• Formula: C22 H26 N2 O5
• Calculated formula: C22 H26 N2 O5
• SMILES: O1C(=O)[C@@H](C)[C@H](N(C)C(=O)NC)C1(c1ccc(OC)cc1)c1ccc(OC)cc1.O1C(=O)[C@H](C)[C@@H](N(C)C(=O)NC)C1(c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Electroreductive Intermolecular Coupling of Uracils with Aromatic Ketones: Synthesis of 6-Substituted and cis-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils and Their Transformation to 6-Substituted 1,3-Dimethyluracils, trans-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils, and 4,5,5-Trisubstituted 3-Methyloxazolizin-2-ones.
• Authors of publication: Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5101 - 5119
• a: 9.995 ± 0.002 Å
• b: 19.045 ± 0.004 Å
• c: 11.123 ± 0.002 Å
• α: 90°
• β: 98.823 ± 0.01°
• γ: 90°
• Cell volume: 2092.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No