Crystallography Open Database

Information card for entry 1504685

Preview

Coordinates	1504685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 Cl N O3
Calculated formula	C9 H8 Cl N O3
SMILES	Cl/C=C/OCc1ccc(N(=O)=O)cc1
Title of publication	1,2-H shift in copper-chlorocarbenoid intermediate during CuCl/bpy-promoted stereoselective dechlorination of 2,2,2-trichloroethyl alkyl ethers to (Z)-1-alkoxy-2-chloroethenes.
Authors of publication	Ram, Ram N.; Manoj, T. P.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	2243 - 2246
a	3.9869 ± 0.0007 Å
b	13.271 ± 0.002 Å
c	18.118 ± 0.003 Å
α	90°
β	91.368 ± 0.003°
γ	90°
Cell volume	958.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0707
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504685.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504685.cif
42286	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504685 via cif-deposit CGI script.	1504685.cif