Information card for entry 4036778

Structure parameters

• Chemical name: 6-ethyl-5-hydroxy-1,3,5-trimethyl-dihydropyridine-2,4(1H,3H)-dione
• Formula: C9 H16 N2 O3
• Calculated formula: C9 H16 N2 O3
• SMILES: N1(C(=O)N(C(=O)[C@@](O)([C@H]1CC)C)C)C.N1(C(=O)N(C(=O)[C@](O)([C@@H]1CC)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: 5.799 ± 0.001 Å
• b: 8.02 ± 0.001 Å
• c: 11.532 ± 0.001 Å
• α: 84.05 ± 0.01°
• β: 77.38 ± 0.01°
• γ: 70.7 ± 0.01°
• Cell volume: 493.67 ± 0.12 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: 0.0445
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No