Information card for entry 4107302

Structure parameters

• Formula: C7.5 H10 B Br N O4.25
• Calculated formula: C7.5 H10 B Br N O4.25
• SMILES: B12(/C=C/Br)[N](CC(=O)O1)(CC(=O)O2)C.CC(=O)OCC
• Title of publication: Simple, Efficient, and Modular Syntheses of Polyene Natural Products via Iterative Cross-Coupling
• Authors of publication: Suk Joong Lee; Kaitlyn C. Gray; James S. Paek; Martin D. Burke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 466 - 468
• a: 11.427 ± 0.003 Å
• b: 13.496 ± 0.003 Å
• c: 15.46 ± 0.004 Å
• α: 64.761 ± 0.003°
• β: 80.814 ± 0.004°
• γ: 84.864 ± 0.004°
• Cell volume: 2128.3 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No