Information card for entry 4035190

Structure parameters

• Formula: C100 H67 Cl3 O6
• Calculated formula: C100 H67 Cl3 O6
• SMILES: ClC(Cl)Cl.Oc1c2cc3c(c1c1ccccc1)[C@H]1c4ccccc4[C@@H]3c3c1cc(c(O)c3c1ccccc1)Cc1cc3c(c(c1O)c1ccccc1)[C@H]1c4c([C@@H]3c3c1cc(c(O)c3c1ccccc1)Cc1cc3c(c(c1O)c1ccccc1)[C@@H]1c5c([C@H]3c3ccccc13)c(c(O)c(c5)C2)c1ccccc1)cccc4.ClC(Cl)Cl.Oc1c2cc3c(c1c1ccccc1)[C@@H]1c4ccccc4[C@H]3c3c1cc(c(O)c3c1ccccc1)Cc1cc3c(c(c1O)c1ccccc1)[C@@H]1c4c([C@H]3c3c1cc(c(O)c3c1ccccc1)Cc1cc3c(c(c1O)c1ccccc1)[C@H]1c5c([C@@H]3c3ccccc13)c(c(O)c(c5)C2)c1ccccc1)cccc4
• 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: 24.871 ± 0.0008 Å
• b: 16.1571 ± 0.0004 Å
• c: 22.4581 ± 0.0007 Å
• α: 90°
• β: 108.057 ± 0.003°
• γ: 90°
• Cell volume: 8580.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1271
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No