Information card for entry 7036358

Structure parameters

• Formula: C17 H14 O3
• Calculated formula: C17 H14 O3
• SMILES: O=C1CCc2c1cccc2c1ccccc1C(=O)OC
• Title of publication: Developing five-membered heterocycle substituted phosphinous acids as ligands for palladium-catalyzed Suzuki-Miyaura and Catellani reactions.
• Authors of publication: Chang, Ting-Wei; Ho, Pei-Yun; Mao, Kuo-Chung; Hong, Fung-E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 39
• Pages of publication: 17129 - 17142
• a: 13.233 ± 0.002 Å
• b: 8.0233 ± 0.0005 Å
• c: 14.282 ± 0.002 Å
• α: 90°
• β: 117.451 ± 0.019°
• γ: 90°
• Cell volume: 1345.6 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No