Information card for entry 4121728

Structure parameters

• Common name: BJL-Cy
• Chemical name: compound-4m
• Formula: C18 H26 O2
• Calculated formula: C18 H26 O2
• SMILES: C1(CCC(CC1)c1ccccc1)([C@@H]1[C@H](CCCC1)O)O.C1(CCC(CC1)c1ccccc1)([C@H]1[C@@H](CCCC1)O)O
• Title of publication: Iridium-catalyzed regioselective silylation of secondary alkyl C-h bonds for the synthesis of 1,3-diols.
• Authors of publication: Li, Bijie; Driess, Matthias; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 18
• Pages of publication: 6586 - 6589
• a: 8.3783 ± 0.0005 Å
• b: 29.7661 ± 0.0016 Å
• c: 18.5467 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4625.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No