Information card for entry 7152816

Structure parameters

• Formula: C18 H18 O5
• Calculated formula: C18 H18 O5
• SMILES: O(c1cc(O)c(cc1)C(=O)/C=C/c1cc(OC)c(OC)cc1)C
• Title of publication: Reactivity assessment of chalcones by a kinetic thiol assay.
• Authors of publication: Amslinger, Sabine; Al-Rifai, Nafisah; Winter, Katrin; Wörmann, Kilian; Scholz, Rebekka; Baumeister, Paul; Wild, Martin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 549 - 554
• a: 17.9253 ± 0.0007 Å
• b: 5.36599 ± 0.00019 Å
• c: 15.7715 ± 0.0005 Å
• α: 90°
• β: 98.798 ± 0.003°
• γ: 90°
• Cell volume: 1499.16 ± 0.09 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No