Information card for entry 1503350

Structure parameters

• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O=C1Oc2c(C(O)/C1=C(C)\c1ccc(cc1)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: 9.0692 ± 0.0011 Å
• b: 9.1358 ± 0.0012 Å
• c: 10.1628 ± 0.0013 Å
• α: 96.846 ± 0.002°
• β: 114.132 ± 0.002°
• γ: 100.193 ± 0.002°
• Cell volume: 738.92 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No