Information card for entry 4108806

Structure parameters

• Formula: C14 H16 O
• Calculated formula: C14 H16 O
• SMILES: [C@@H]1(c2ccccc2[C@H]2C=C([C@@]1(C2)C)C)O.[C@H]1(c2ccccc2[C@@H]2C=C([C@]1(C2)C)C)O
• Title of publication: Gold-Catalyzed 1,3-Addition of a sp3-Hybridized C-H Bond to Alkenylcarbenoid Intermediate
• Authors of publication: Sabyasachi Bhunia; Rai-Shung Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16488 - 16489
• a: 16.4925 ± 0.0013 Å
• b: 16.4925 ± 0.0013 Å
• c: 8.4974 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2311.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 104
• Hermann-Mauguin space group symbol: P 4 n c
• Hall space group symbol: P 4 -2n
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No