Information card for entry 1548954

Structure parameters

• Chemical name: 3,3-dimethyl-2-(4-(methylsulfonyl)phenyl)non-4-yn-2-yl [1,1'-biphenyl]-4-carboxylate
• Formula: C31 H34 O4 S
• Calculated formula: C31 H34 O4 S
• SMILES: c1ccc(cc1)c1ccc(cc1)C(=O)O[C@@](C)(C(C)(C)C#CCCCC)c1ccc(cc1)S(=O)(=O)C
• Title of publication: Copper-catalyzed synthesis of allenylboronic acids. Access to sterically encumbered homopropargylic alcohols and amines by propargylboration.
• Authors of publication: Zhao, Jian; Jonker, Sybrand J. T.; Meyer, Denise N.; Schulz, Göran; Tran, C. Duc; Eriksson, Lars; Szabó, Kálmán J
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 3305 - 3312
• a: 21.247 ± 0.0009 Å
• b: 21.247 Å
• c: 11.2694 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4405.8 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No