Information card for entry 7159463

Structure parameters

• Formula: C36 H34 N4 O6
• Calculated formula: C36 H34 N4 O6
• SMILES: c12ccc(C)cc1[C@H]1[C@@]3([C@@](c4ccccc4C3=O)(O2)O)C(=C(c2ccccn2)C21C(=O)N(C)C(=O)N(C)C2=O)NC1CCCCC1.c12ccc(C)cc1[C@@H]1[C@]3([C@](c4ccccc4C3=O)(O2)O)C(=C(c2ccccn2)C21C(=O)N(C)C(=O)N(C)C2=O)NC1CCCCC1
• Title of publication: Tandem ring-opening and formal [3 + 2] cycloaddition of furo[2,3-<i>d</i>]pyrimidine-2,4-diones.
• Authors of publication: Huang, Li; Han, Ying; Sun, Jing; Sun, Qiu; Yan, Chao-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 29
• Pages of publication: 6028 - 6033
• a: 8.5237 ± 0.0014 Å
• b: 36.249 ± 0.006 Å
• c: 20.786 ± 0.004 Å
• α: 90°
• β: 95.263 ± 0.005°
• γ: 90°
• Cell volume: 6395.3 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1902
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No