Information card for entry 7113329

Structure parameters

• Chemical name: 2-hydroxy-2,5,5-trimethyl-3,4-diisopropylcyclopentanone
• Formula: C14 H26 O2
• Calculated formula: C14 H26 O2
• SMILES: O=C1[C@](O)([C@@H]([C@H](C1(C)C)C(C)C)C(C)C)C.O=C1[C@@](O)([C@H]([C@@H](C1(C)C)C(C)C)C(C)C)C
• Title of publication: ?-Hydroxycyclopentanones via one-pot oxidation of the trimethylaluminum-mediated Nazarov reaction with triplet oxygen
• Authors of publication: Yonghoon Kwon; Owen Scadeng; Robert McDonald; F. G. West
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5558
• a: 6.191 ± 0.002 Å
• b: 8.211 ± 0.003 Å
• c: 14.477 ± 0.005 Å
• α: 93.911 ± 0.004°
• β: 96.054 ± 0.005°
• γ: 109.796 ± 0.004°
• Cell volume: 684.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No