Crystallography Open Database

Information card for entry 1557084

Preview

Coordinates	1557084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 Cl O3
Calculated formula	C22 H15 Cl O3
SMILES	Clc1c2oc(c(c2cc(OC)c1)C(=O)c1ccccc1)c1ccccc1
Title of publication	Sulfoxide-mediated oxidative cross-coupling of phenols
Authors of publication	He, Zhen; Perry, Gregory J. P.; Procter, David J.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	7
Pages of publication	2001 - 2005
a	16.2589 ± 0.001 Å
b	6.7715 ± 0.0003 Å
c	16.4568 ± 0.0009 Å
α	90°
β	106.511 ± 0.006°
γ	90°
Cell volume	1737.14 ± 0.17 Å³
Cell temperature	149.9 ± 0.3 K
Ambient diffraction temperature	149.9 ± 0.3 K
Number of distinct elements	4
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	0.0762
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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