Information card for entry 7154341

Structure parameters

• Chemical name: 1-cyclohexyl-4-phenyl-1,2,3,4-tetrahydro-1,4-(epoxymethano)naphthalen-9-one
• Formula: C23 H24 O2
• Calculated formula: C23 H24 O2
• SMILES: O1C(=O)[C@@]2(CC[C@]1(c1ccccc21)C1CCCCC1)c1ccccc1.O1C(=O)[C@]2(CC[C@@]1(c1ccccc21)C1CCCCC1)c1ccccc1
• Title of publication: Ligand- and Brønsted acid/base-switchable reaction pathways in gold(i)-catalyzed cycloisomerizations of allenoic acids.
• Authors of publication: Handa, Sachin; Subramanium, Sri S.; Ruch, Aaron A.; Tanski, Joseph M.; Slaughter, LeGrande M
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 3936 - 3949
• a: 7.1469 ± 0.0005 Å
• b: 15.303 ± 0.001 Å
• c: 16.4534 ± 0.001 Å
• α: 73.124 ± 0.001°
• β: 89.797 ± 0.001°
• γ: 88.864 ± 0.001°
• Cell volume: 1721.7 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1345
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No