Information card for entry 7127329

Structure parameters

• Chemical name: (2,3,4,5,6-pentamethylphenyl)(1,8,8-trimethylbicyclo[3.2.1]octan-3-yl)methanone
• Formula: C23 H34 O
• Calculated formula: C23 H34 O
• SMILES: O=C([C@@H]1C[C@@]2(C([C@@H](CC2)C1)(C)C)C)c1c(c(c(c(c1C)C)C)C)C
• Title of publication: A phosphine-free iron complex-catalyzed synthesis of cycloalkanes <i>via</i> the borrowing hydrogen strategy.
• Authors of publication: Bettoni, Léo; Gaillard, Sylvain; Renaud, Jean-Luc
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 85
• Pages of publication: 12909 - 12912
• a: 6.689 ± 0.004 Å
• b: 10.95 ± 0.006 Å
• c: 13.04 ± 0.01 Å
• α: 90°
• β: 94.67 ± 0.05°
• γ: 90°
• Cell volume: 951.9 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No