Information card for entry 1503114

Structure parameters

• Formula: C58 H68 Br4 O7
• Calculated formula: C58 H68 Br4 O7
• SMILES: Brc1cc(C(=O)O[C@H]2CC[C@@]3([C@@H]4COc5c6ccc7[C@@]8(CC[C@H]9C([C@@H](OC(=O)c%10cc(Br)cc(Br)c%10)CC[C@@]9([C@@H]8COc7c6ccc5[C@@]4(CC[C@H]3C2(C)C)C)C)(C)C)C)C)cc(Br)c1.O1CCCC1
• Title of publication: Synthetic access to bent polycycles by cation-pi cyclization.
• Authors of publication: Shenvi, Ryan A.; Corey, E. J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3548 - 3551
• a: 19.335 ± 0.002 Å
• b: 7.4272 ± 0.001 Å
• c: 20.267 ± 0.003 Å
• α: 90°
• β: 104.272 ± 0.002°
• γ: 90°
• Cell volume: 2820.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No