Crystallography Open Database

Information card for entry 4515619

Preview

Coordinates	4515619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 Cl O3
Calculated formula	C19 H17 Cl O3
SMILES	Clc1ccc2CC[C@]3(c4c(OC(=O)C)cccc4CC3)c2c1O
Title of publication	Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications
Authors of publication	Xiong, Xiaodong; Yeung, Ying-Yeung
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	5
Pages of publication	4033
a	9.6791 ± 0.0005 Å
b	7.1917 ± 0.0003 Å
c	12.2628 ± 0.0005 Å
α	90°
β	107.906 ± 0.001°
γ	90°
Cell volume	812.26 ± 0.06 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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