Information card for entry 7159462

Structure parameters

• Formula: C43 H40 Cl N5 O5
• Calculated formula: C43 H40 Cl N5 O5
• SMILES: c1ccccc1CN1c2ccc(cc2[C@]2(C1=O)[C@H](C(=O)c1ccc(C)cc1)C1(C(=C2NC2CCCCC2)c2ncccc2)C(=O)N(C)C(=O)N(C)C1=O)Cl.c1ccccc1CN1c2ccc(cc2[C@@]2(C1=O)[C@@H](C(=O)c1ccc(C)cc1)C1(C(=C2NC2CCCCC2)c2ncccc2)C(=O)N(C)C(=O)N(C)C1=O)Cl
• 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: 11.46 ± 0.002 Å
• b: 11.71 ± 0.002 Å
• c: 17.019 ± 0.003 Å
• α: 93.646 ± 0.006°
• β: 106.656 ± 0.006°
• γ: 116.853 ± 0.005°
• Cell volume: 1901.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1853
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No