Information card for entry 4109107

Structure parameters

• Formula: C25 H33 B O8
• Calculated formula: C25 H33 B O8
• SMILES: C(=O)(c1ccccc1)OC[C@@H]([C@@H]1C(=C)CC(C1)(C(=O)OC)C(=O)OC)B1OC(C(C)(C)O1)(C)C.C(=O)(c1ccccc1)OC[C@H]([C@H]1C(=C)CC(C1)(C(=O)OC)C(=O)OC)B1OC(C(C)(C)O1)(C)C
• Title of publication: Pd-Catalyzed Borylative Cyclization of 1,6-Enynes
• Authors of publication: Juan Marco-Martínez; Verónica López-Carrillo; Elena Buñuel; Raquel Simancas; Diego J. Cárdenas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1874 - 1875
• a: 11.9275 ± 0.0003 Å
• b: 6.0749 ± 0.0002 Å
• c: 34.473 ± 0.0008 Å
• α: 90°
• β: 93.038 ± 0.002°
• γ: 90°
• Cell volume: 2494.35 ± 0.12 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: 0.0748
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No