Information card for entry 7108479

Structure parameters

• Formula: C27 H35 B O6 S2
• Calculated formula: C27 H35 B O6 S2
• SMILES: B1(OC(C(O1)(C)C)(C)C)CC1CCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC\1=C/C
• Title of publication: Pd-catalyzed borylative cyclisation of 1,7-enynes
• Authors of publication: Diego Cardenas; Elena Bunuel; Virtudes Pardo-Rodriguez; Daniel Collado-Sanz
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10517
• a: 12.4977 ± 0.0005 Å
• b: 20.3568 ± 0.0008 Å
• c: 10.5584 ± 0.0005 Å
• α: 90°
• β: 96.757 ± 0.002°
• γ: 90°
• Cell volume: 2667.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1278
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2551
• Weighted residual factors for all reflections included in the refinement: 0.2907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No