Information card for entry 1542572

Structure parameters

• Common name: Methyl model compound
• Chemical name: 4-(4-methoxyphenyl)-6-methyl-3-phenyl-1H-isochromen-1-one
• Formula: C23 H18 O3
• Calculated formula: C23 H18 O3
• SMILES: O=c1oc(c(c2c1ccc(c2)C)c1ccc(OC)cc1)c1ccccc1
• Title of publication: Functional isocoumarin-containing polymers synthesized by rhodium-catalyzed oxidative polycoupling of aryl diacid and internal diyne
• Authors of publication: Han, Ting; Deng, Haiqin; Yu, Chris Y. Y.; Gui, Chen; Song, Zhegang; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Tang, Ben Zhong
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 2501
• a: 5.82646 ± 0.00009 Å
• b: 9.44106 ± 0.00013 Å
• c: 15.616 ± 0.0003 Å
• α: 90°
• β: 100.11 ± 0.0015°
• γ: 90°
• Cell volume: 845.67 ± 0.02 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No