Information card for entry 7159461

Structure parameters

• Formula: C36 H34 N4 O6
• Calculated formula: C36 H34 N4 O6
• SMILES: C1CCCCC1NC1=C(c2ccccn2)C2(C(=O)N(C)C(=O)N(C)C2=O)C(c2ccc(cc2)OC)C21C(=O)c1ccccc1C2=O
• 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: 10.9191 ± 0.0006 Å
• b: 15.44 ± 0.0009 Å
• c: 21.1104 ± 0.0012 Å
• α: 90°
• β: 96.9191 ± 0.0016°
• γ: 90°
• Cell volume: 3533.1 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1679
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No