Information card for entry 4021884

Structure parameters

• Formula: C23 H29 B O3
• Calculated formula: C23 H29 B O3
• SMILES: B1(OC(C(O1)(C)C)(C)C)C[C@@H]([C@@H](/C=C/c1cc2ccccc2cc1)C)C=O.B1(OC(C(O1)(C)C)(C)C)C[C@H]([C@H](/C=C/c1cc2ccccc2cc1)C)C=O
• Title of publication: Strategies for Expanding Structural Diversity Available from Olefin Isomerization-Claisen Rearrangement Reactions
• Authors of publication: Benjamin D. Stevens; Christopher J. Bungard; Scott G. Nelson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6397 - 6402
• a: 12.5986 ± 0.0006 Å
• b: 8.2876 ± 0.0004 Å
• c: 20.2572 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2115.1 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No