Information card for entry 4036443

Structure parameters

• Chemical name: Phenyl((1R,2R,4S,5S,8r)-tricyclo[3.2.1.0^2,4^]octan-8-yl)methanone
• Formula: C15 H16 O
• Calculated formula: C15 H16 O
• SMILES: O=C(C1[C@H]2[C@@H]3C[C@@H]3[C@@H]1CC2)c1ccccc1
• 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: 9.676 ± 0.0004 Å
• b: 13.6599 ± 0.0005 Å
• c: 16.9725 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2243.31 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No