Information card for entry 4036781

Structure parameters

• Chemical name: 1-(4-((tert-butyldimethylsilyl)oxy)-5-(((2-(trimethylsilyl)propan- 2-yl)oxy)methyl)tetrahydrofuran-2-yl)-5-hydroxy-5-methyl- 6-phenyldihydropyrimidine-2,4(1H,3H)-dione
• Formula: C28 H48 N2 O6 Si2
• Calculated formula: C28 H48 N2 O6 Si2
• SMILES: N1(C(=O)NC(=O)[C@@]([C@H]1c1ccccc1)(C)O)[C@H]1C[C@@H]([C@H](O1)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• Title of publication: The Reactivity of Thymine and Thymidine 5,6-Epoxides with Organometallic Reagents - A Route to Thymidine (6-4) Photoproduct Analogues.
• Authors of publication: Wrigstedt, Pauli; Kavakka, Jari; Heikkinen, Sami; Nieger, Martin; Räisänen, Minna; Repo, Timo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3848 - 3859
• a: 6.3869 ± 0.0002 Å
• b: 23.9885 ± 0.0007 Å
• c: 41.8744 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6415.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No