Information card for entry 7127225

Structure parameters

• Formula: C25 H22 N2 O8
• Calculated formula: C25 H22 N2 O8
• SMILES: O(C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1c(C2=C3[C@@H]([C@H](C2=O)CC(=O)C)CCCC3)cccc1.O(C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1c(C2=C3[C@H]([C@@H](C2=O)CC(=O)C)CCCC3)cccc1
• Title of publication: Cut and sew: benzofuran-ring-opening enabled cyclopentenone ring formation.
• Authors of publication: Wang, Kai; Jiang, Chenghao; Zhang, Zhenming; Han, Chunyu; Wang, Xuewei; Li, Yaping; Chen, Kaiting; Zhao, Junfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 84
• Pages of publication: 12817 - 12820
• a: 8.1947 ± 0.0004 Å
• b: 22.1997 ± 0.0008 Å
• c: 12.9203 ± 0.0005 Å
• α: 90°
• β: 102.07 ± 0.004°
• γ: 90°
• Cell volume: 2298.5 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No