Information card for entry 4130406

Structure parameters

• Formula: C17 H17 D O2
• Calculated formula: C17 H18 O2
• SMILES: O=C(O)C(=C\c1c2ccccc2ccc1)\CCCC
• Title of publication: Carboxyzincation Employing Carbon Dioxide and Zinc Powder: Cobalt-Catalyzed Multicomponent Coupling Reactions with Alkynes.
• Authors of publication: Nogi, Keisuke; Fujihara, Tetsuaki; Terao, Jun; Tsuji, Yasushi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 17
• Pages of publication: 5547 - 5550
• a: 8.587 ± 0.003 Å
• b: 11.651 ± 0.004 Å
• c: 14.574 ± 0.006 Å
• α: 107.133 ± 0.005°
• β: 97.316 ± 0.005°
• γ: 92.476 ± 0.005°
• Cell volume: 1377 ± 0.9 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No