Crystallography Open Database

Information card for entry 1508259

Preview

Structure parameters

Formula	C12 H8 Cl2 O4
Calculated formula	C12 H8 Cl2 O4
SMILES	Clc1c(Cl)cc2c(C(=O)OC\2=C\C(=O)OCC)c1
Title of publication	C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization.
Authors of publication	Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F.
Journal of publication	The journal of physical chemistry. A
Year of publication	2012
Journal volume	116
Journal issue	29
Pages of publication	7718 - 7725
a	20.363 ± 0.003 Å
b	9.604 ± 0.0017 Å
c	13.438 ± 0.003 Å
α	90°
β	114.767 ± 0.004°
γ	90°
Cell volume	2386.3 ± 0.8 Å³
Cell temperature	172 ± 2 K
Ambient diffraction temperature	172 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508259.cif
176729	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.	1508259.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508259.cif
66247	2012-09-09	cif/ Adding structures of 1508259 via cif-deposit CGI script.	1508259.cif