Crystallography Open Database

Information card for entry 1513414

Preview

Coordinates	1513414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl O4
Calculated formula	C17 H16 Cl O4
SMILES	Cl[C@@H]([C@@H](OC=O)c1ccccc1)COC(=O)c1ccccc1
Title of publication	PhICl2 and Wet DMF: An Efficient System for Regioselective Chloroformyloxylation/α-Chlorination of Alkenes/α,β-Unsaturated Compounds.
Authors of publication	Liu, Le; Zhang-Negrerie, Daisy; Du, Yunfei; Zhao, Kang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	436 - 439
a	12.049 ± 0.002 Å
b	5.323 ± 0.0011 Å
c	13.632 ± 0.003 Å
α	90°
β	114.5 ± 0.03°
γ	90°
Cell volume	795.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0799
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.119
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513414.cif
104522	2014-03-11	cif/ Adding structures of 1513414 via cif-deposit CGI script.	1513414.cif