Crystallography Open Database

Information card for entry 1542572

Preview

Coordinates	1542572.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
181811 (current)	2016-04-05	cif/ Updating files of 1542572 Original log message: Adding full bibliography for 1542572.cif.	1542572.cif
177036	2016-02-27	cif/ Adding structures of 1542572 via cif-deposit CGI script.	1542572.cif