Information card for entry 4109548

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: O[C@H]1[C@H](C)[C@H](c2c1cccc2)/C=C/C(=O)C.O[C@@H]1[C@@H](C)[C@@H](c2c1cccc2)/C=C/C(=O)C
• Title of publication: Iridium-Catalyzed [3 + 2] Annulation of 1,3-Dienes with ortho-Carbonylated Phenylboronic Acids. A Catalytic Process Involving Regioselective 1,2-Addition
• Authors of publication: Takahiro Nishimura; Yuichi Yasuhara; Tamio Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7506 - 7507
• a: 14.133 ± 0.007 Å
• b: 5.25 ± 0.003 Å
• c: 16.352 ± 0.008 Å
• α: 90°
• β: 96.172 ± 0.018°
• γ: 90°
• Cell volume: 1206.3 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No