Crystallography Open Database

Information card for entry 1519622

1519621 << 1519622 >> 1519623

Preview

Coordinates	1519622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cl N O3 Pd
Calculated formula	C22 H18 Cl N O3 Pd
SMILES	C12c3c(cccc3c3ccccc13)[Pd]1(Cl)[N](=Cc3c(cccc3OC)[O]1C)O2
Title of publication	Catalytic Ortho-Acetoxylation of Masked Benzyl Alcohols via an Exo-Directing Mode.
Authors of publication	Ren, Zhi; Schulz, Jonathan E.; Dong, Guangbin
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2696 - 2699
a	19.306 ± 0.008 Å
b	4.5687 ± 0.0019 Å
c	22.128 ± 0.009 Å
α	90°
β	103.674 ± 0.008°
γ	90°
Cell volume	1896.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1351
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1706
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
141409 (current)	2015-07-09	cif/ Updating files of 1519622 Original log message: Adding full bibliography for 1519622.cif.	1519622.cif
136347	2015-05-13	cif/ Adding structures of 1519622 via cif-deposit CGI script.	1519622.cif