Information card for entry 1504838

Structure parameters

• Formula: C28 H41 B O10
• Calculated formula: C28 H41 B O10
• SMILES: B1([C@H](C)C2=C(CC(C2)(C(=O)OC)C(=O)OC)[C@H]2CC(CC\2=C/C)(C(=O)OC)C(=O)OC)OC(C(C)(C)O1)(C)C.B1([C@@H](C)C2=C(CC(C2)(C(=O)OC)C(=O)OC)[C@@H]2CC(CC\2=C/C)(C(=O)OC)C(=O)OC)OC(C(C)(C)O1)(C)C
• Title of publication: Pd-catalyzed borylative polycyclization of enediynes to allylboronates.
• Authors of publication: Marco-Martínez, Juan; Buñuel, Elena; Muñoz-Rodríguez, Rebeca; Cárdenas, Diego J
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3619 - 3621
• a: 23.1455 ± 0.0014 Å
• b: 14.6173 ± 0.0008 Å
• c: 27.1871 ± 0.0016 Å
• α: 90°
• β: 106.2 ± 0.004°
• γ: 90°
• Cell volume: 8832.8 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No