Information card for entry 4036779

Structure parameters

• Chemical name: (5RS,6SR)-5-hydroxy-1,3,5-trimethyldihydropyrimidine- 2,4(1H,3H)-dione
• Formula: C13 H16 N2 O3
• Calculated formula: C13 H16 N2 O3
• SMILES: N1(C(=O)N(C(=O)[C@](O)([C@@H]1c1ccccc1)C)C)C.N1(C(=O)N(C(=O)[C@@](O)([C@H]1c1ccccc1)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: 9.4062 ± 0.0004 Å
• b: 11.7763 ± 0.0015 Å
• c: 11.803 ± 0.0014 Å
• α: 74.743 ± 0.01°
• β: 79.948 ± 0.006°
• γ: 80.083 ± 0.006°
• Cell volume: 1231 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No