Information card for entry 4121505

Structure parameters

• Formula: C26 H25 Br3 O4
• Calculated formula: C26 H25 Br3 O4
• SMILES: Brc1cc2c(cc1CCc1c(cc(c(c1)Br)CC2)Br)OC(=O)[C@@]12OC(=O)[C@@](C)(C1(C)C)CC2
• Title of publication: Planar chiral tetrasubstituted [2.2]paracyclophane: optical resolution and functionalization.
• Authors of publication: Morisaki, Yasuhiro; Gon, Masayuki; Sasamori, Takahiro; Tokitoh, Norihiro; Chujo, Yoshiki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 9
• Pages of publication: 3350 - 3353
• a: 9.4299 ± 0.0005 Å
• b: 10.1574 ± 0.0005 Å
• c: 12.4173 ± 0.0006 Å
• α: 90°
• β: 91.865 ± 0.007°
• γ: 90°
• Cell volume: 1188.74 ± 0.1 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No