Information card for entry 1555973

Structure parameters

• Formula: C19 H29 B O4
• Calculated formula: C19 H29 B O4
• SMILES: O1C(C(OB1CC(c1ccc(cc1)C(C)(C)C)C(=O)O)(C)C)(C)C
• Title of publication: Regioselective Copper-Catalyzed Boracarboxylation of Vinyl Arenes.
• Authors of publication: Butcher, Trevor W.; McClain, Edward J.; Hamilton, Tyler G.; Perrone, Trina M.; Kroner, Kayla M.; Donohoe, Gregory C.; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Popp, Brian V.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6428 - 6431
• a: 10.8565 ± 0.0007 Å
• b: 16.1793 ± 0.0011 Å
• c: 12.2433 ± 0.0009 Å
• α: 90°
• β: 114.148 ± 0.0019°
• γ: 90°
• Cell volume: 1962.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No