Information card for entry 4118615

Structure parameters

• Chemical name: 31m
• Formula: C27 H23 Br O2
• Calculated formula: C27 H23 Br O2
• SMILES: Brc1ccc([C@@]23[C@@H]4[C@]5(O[C@@H]2[C@@H]3C5(c2ccccc2)c2ccccc2)OCCC4)cc1.Brc1ccc([C@]23[C@H]4[C@]5(OCCC4)O[C@H]2[C@H]3C5(c2ccccc2)c2ccccc2)cc1
• Title of publication: One-Point Binding Ligands for Asymmetric Gold Catalysis: Phosphoramidites with a TADDOL-Related but Acyclic Backbone
• Authors of publication: Henrik Teller; Matthieu Corbet; Luca Mantilli; Gopinadhanpillai Gopakumar; Richard Goddard; Walter Thiel; Alois Fürstner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15331 - 15342
• a: 8.6829 ± 0.001 Å
• b: 12.0278 ± 0.0013 Å
• c: 20.525 ± 0.002 Å
• α: 96.907 ± 0.002°
• β: 93.178 ± 0.002°
• γ: 102.549 ± 0.002°
• Cell volume: 2069.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No