Crystallography Open Database

Information card for entry 8103212

Preview

Coordinates	8103212.cif

Structure parameters

Formula	C12 H11 Cl N2 O4
Calculated formula	C12 H11 Cl N2 O4
SMILES	Clc1c(NC=C2C(=O)OC(C)(OC2=O)C)cncc1
Title of publication	Crystal structure of 5-((4-chloropyridin-3-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione, C12H11ClN2O4
Authors of publication	Liang Xu; Yan-Yun Yang; Bing Wang; Ting-Guo Kang; Hui Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	469
a	5.157 ± 0.001 Å
b	22.85 ± 0.005 Å
c	10.786 ± 0.002 Å
α	90°
β	98.59 ± 0.03°
γ	90°
Cell volume	1256.7 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1828
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103212.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8103212.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103212.cif
32554	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103212 via cif-deposit CGI script.	8103212.cif