Crystallography Open Database

Information card for entry 1548052

Preview

Coordinates	1548052.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PDJXC2-44
Formula	C7 H4 Cl2 O2
Calculated formula	C7 H4 Cl2 O2
SMILES	Clc1cc(Cl)cc(O)c1C=O
Title of publication	Pd-Catalyzed Ortho C-H Hydroxylation of Benzaldehydes Using a Transient Directing Group.
Authors of publication	Chen, Xiao-Yang; Ozturk, Seyma; Sorensen, Erik J.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	23
Pages of publication	6280 - 6283
a	6.6783 ± 0.0006 Å
b	7.8355 ± 0.0007 Å
c	8.1648 ± 0.0008 Å
α	65.48 ± 0.002°
β	86.218 ± 0.002°
γ	72.786 ± 0.002°
Cell volume	370.51 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204894 (current)	2018-01-06	cif/ Updating files of 1548052 Original log message: Adding full bibliography for 1548052.cif.	1548052.cif
203197	2017-11-15	cif/ Adding structures of 1548052 via cif-deposit CGI script.	1548052.cif