Information card for entry 4037777

Structure parameters

• Formula: C44 H26 O6
• Calculated formula: C44 H26 O6
• SMILES: C1(=O)c2ccccc2C(=O)C21[C@]13c4c(C(=O)C1=C1c5c(C(=O)[C@]1([C@]1(c6c(C(=O)[C@@H]31)cccc6)O)[C@@H]2c1ccc(C)cc1)cccc5)cccc4.C1(=O)c2ccccc2C(=O)C21[C@@]13c4c(C(=O)C1=C1c5c(C(=O)[C@@]1([C@@]1(c6c(C(=O)[C@H]31)cccc6)O)[C@H]2c1ccc(C)cc1)cccc5)cccc4
• Title of publication: Domino Reaction of Aromatic Aldehydes and 1,3-Indandiones for Construction of Bicyclo[2.2.2]octanes and Dibenzo[b,g]indeno[1',2':3,4]fluoreno[1,2-d]oxonines.
• Authors of publication: Cao, Jun; Shi, Rong-Guo; Sun, Jing; Liu, Dan; Liu, Ruzhang; Xia, Xiao-Nan; Wang, Yang; Yan, Chao-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 11.143 ± 0.0006 Å
• b: 11.416 ± 0.0007 Å
• c: 15.0232 ± 0.001 Å
• α: 69.8144 ± 0.0018°
• β: 79.5318 ± 0.0018°
• γ: 62.4336 ± 0.0015°
• Cell volume: 1589.51 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No