Information card for entry 4037785

Structure parameters

• Formula: C34 H15 Br O5
• Calculated formula: C34 H15 Br O5
• SMILES: Brc1ccc2c(c1)c1c3C(=O)c4ccccc4c3c3C(=O)c4ccccc4c3c1C(=O)c1ccccc1C(=O)O2
• 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: 7.3339 ± 0.0018 Å
• b: 14.441 ± 0.003 Å
• c: 23.516 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2490.6 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No