Information card for entry 1503351

Structure parameters

• Formula: C17 H14 O3
• Calculated formula: C17 H14 O3
• SMILES: O=c1oc2c(cc1C(O)(c1ccccc1)C)cccc2
• Title of publication: Control of chemoselectivity by counteranions of cationic palladium complexes: a convenient enantioselective synthesis of dihydrocoumarins.
• Authors of publication: Han, Xiuling; Lu, Xiyan
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 108 - 111
• a: 6.6963 ± 0.0008 Å
• b: 28.726 ± 0.004 Å
• c: 7.5586 ± 0.0009 Å
• α: 90°
• β: 110.643 ± 0.002°
• γ: 90°
• Cell volume: 1360.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No