Information card for entry 7060723

Structure parameters

• Formula: C36 H31 N O9
• Calculated formula: C36 H31 N O9
• SMILES: O=C(OC(C)(C)C)[C@@H]1C2(C(=O)c3c(cccc3)C2=O)[C@H]2[C@@H](Oc3c(C2=O)cc(OC)cc3)[C@]21C(=O)N(c1c2cc(cc1)C)C(=O)C.O(c1ccc2O[C@H]3[C@H](C(=O)c2c1)C1([C@@H]([C@@]23c3cc(ccc3N(C(=O)C)C2=O)C)C(=O)OC(C)(C)C)C(=O)c2c(C1=O)cccc2)C
• Title of publication: Chromone‒indanedione reactant: a bifunctional 3C synthon for diastereoselective construction of skeleton-diversified bispiro-[chromanocyclopentane-oxindole-indanedione]
• Authors of publication: Zhou, Wei; Li, Zheng; Tian, You-Ping; Han, Xiao-Xue; Liu, Xiong-Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 12356 - 12361
• a: 18.9979 ± 0.0008 Å
• b: 13.7617 ± 0.0004 Å
• c: 25.5949 ± 0.0016 Å
• α: 90°
• β: 104.624 ± 0.006°
• γ: 90°
• Cell volume: 6474.8 ± 0.6 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.1194
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2345
• Weighted residual factors for all reflections included in the refinement: 0.2529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No