Information card for entry 4037783

Structure parameters

• Formula: C44 H26 O7
• Calculated formula: C44 H26 O7
• SMILES: c12cc(ccc1[C@@]1(c3ccccc3C(=O)[C@]31[C@@]14c5c(C(=O)C1=C1c6c(C(=O)[C@@]1([C@@]1(c7c(C(=O)[C@H]41)cccc7)O)[C@@H]23)cccc6)cccc5)O)OC.c12cc(ccc1[C@]1(c3ccccc3C(=O)[C@@]31[C@]14c5c(C(=O)C1=C1c6c(C(=O)[C@]1([C@]1(c7c(C(=O)[C@@H]41)cccc7)O)[C@H]23)cccc6)cccc5)O)OC
• 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: 12.9504 ± 0.0012 Å
• b: 13.7825 ± 0.0013 Å
• c: 17.6013 ± 0.0017 Å
• α: 90°
• β: 96.011 ± 0.003°
• γ: 90°
• Cell volume: 3124.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No