Information card for entry 1553964

Structure parameters

• Formula: C26 H27 Br O3
• Calculated formula: C26 H27 Br O3
• SMILES: Brc1c(C(=O)Oc2c([C@H](c3c(O)ccc(c3)C)C(C)(C)C)cc(cc2)C)cccc1
• Title of publication: N-Heterocyclic carbene promoted enantioselective desymmetrization reaction of diarylalkane-bisphenols
• Authors of publication: Li, Shoulei; Liu, Bin; Chen, Li; Li, Xin; Cheng, Jin-Pei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1101
• a: 14.839 ± 0.004 Å
• b: 17.596 ± 0.004 Å
• c: 8.652 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2259.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No