Information card for entry 4102464

Structure parameters

• Formula: C8 H11 B Br N O4
• Calculated formula: C8 H11 B Br N O4
• SMILES: Br/C=C([B]12OC(=O)C[N]2(C)CC(=O)O1)\C
• Title of publication: Stereoretentive Suzuki-Miyaura Coupling of Haloallenes Enables Fully Stereocontrolled Access to (-)-Peridinin
• Authors of publication: Eric M. Woerly; Alan H. Cherney; Erin K. Davis; Martin D. Burke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 6941 - 6943
• a: 9.35 ± 0.003 Å
• b: 9.005 ± 0.003 Å
• c: 14.078 ± 0.004 Å
• α: 90°
• β: 115.103 ± 0.005°
• γ: 90°
• Cell volume: 1073.4 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No