Information card for entry 4036444

Structure parameters

• Chemical name: 1-((1R,2R,4S,5S,8r)-8-Phenyltricyclo[3.2.1.0^2,4^]octan-8-yl) ethan-1-one
• Formula: C16 H18 O
• Calculated formula: C16 H18 O
• SMILES: O=C(C1([C@@H]2[C@H]3C[C@H]3[C@H]1CC2)c1ccccc1)C
• Title of publication: Intermolecular Reactions of a Foiled Carbene with Carbonyl Compounds: The Effects of Trishomocyclopropyl Stabilization.
• Authors of publication: Apeland, Ingrid Malene; Rosenberg, Murray G.; Arion, Vladimir B.; Kählig, Hanspeter; Brinker, Udo H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 23
• Pages of publication: 11877 - 11887
• a: 6.132 ± 0.0002 Å
• b: 10.695 ± 0.0003 Å
• c: 18.0264 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1182.2 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No