Information card for entry 4035188

Structure parameters

• Formula: C63 H34 Br6 O6
• Calculated formula: C63 H34 Br6 O6
• SMILES: Brc1c(O)c2cc3c1[C@H]1c4c([C@@H]3c3c1cccc3)c(Br)c(O)c(c4)Cc1c(O)c(Br)c3c(c1)[C@@H]1c4c([C@H]3c3ccccc13)cc(c(O)c4Br)Cc1c(O)c(Br)c3c(c1)[C@@H]1c4c([C@H]3c3c1cccc3)cc(c(O)c4Br)C2
• Title of publication: A Route to Enantiopure ( O-Methyl)₆-2,6-Helic[6]arenes: Synthesis of Hexabromo-Substituted 2,6-Helic[6]arene Derivatives and Their Suzuki-Miyaura Coupling Reactions.
• Authors of publication: Wang, Jia-Qi; Li, Jing; Zhang, Geng-Wu; Chen, Chuan-Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11532 - 11540
• a: 11.0266 ± 0.0004 Å
• b: 24.2582 ± 0.0011 Å
• c: 26.2224 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7014.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.1645
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No