Information card for entry 7128873

Structure parameters

• Formula: C26 H27 Br O4
• Calculated formula: C26 H27 Br O4
• SMILES: Brc1c2ccc(c1)CCc1cc(OC(=O)[C@@]34OC(=O)[C@@](C3(C)C)(CC4)C)c(cc1)CC2
• Title of publication: Construction of helical structures with planar chiral [2.2]paracyclophane: fusing helical and planar chiralities.
• Authors of publication: Tsuchiya, Motoki; Maeda, Hazuki; Inoue, Ryo; Morisaki, Yasuhiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9256 - 9259
• a: 9.1381 ± 0.0003 Å
• b: 7.2746 ± 0.0002 Å
• c: 16.347 ± 0.0005 Å
• α: 90°
• β: 91.457 ± 0.003°
• γ: 90°
• Cell volume: 1086.33 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0417
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No