Information card for entry 4037780

Structure parameters

• Formula: C43 H23 Br O6
• Calculated formula: C43 H23 Br O6
• SMILES: Brc1ccc(cc1)[C@@H]1C2(C(=O)c3ccccc3C2=O)[C@]23c4c(C(=O)C2=C2c5ccccc5C(=O)[C@]12[C@@]1([C@H]3C(=O)c2ccccc12)O)cccc4.Brc1ccc(cc1)[C@H]1C2(C(=O)c3ccccc3C2=O)[C@@]23c4c(C(=O)C2=C2c5ccccc5C(=O)[C@@]12[C@]1([C@@H]3C(=O)c2ccccc12)O)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: 11.4229 ± 0.0018 Å
• b: 13.954 ± 0.002 Å
• c: 14.475 ± 0.002 Å
• α: 62.71 ± 0.004°
• β: 70.598 ± 0.004°
• γ: 87.255 ± 0.004°
• Cell volume: 1918.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No