Crystallography Open Database

Information card for entry 4027424

Preview

Coordinates	4027424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H Cl N O
Calculated formula	C2.13333 H1.70667 Cl0.213333 N0.213333 O0.213333
SMILES	c1(=O)c(C(=O)Nc2c(cccc2)Cl)c(n(c(c1)C)c1ccccc1Cl)C
Title of publication	Approach to Polysubstituted 4-Pyridones from N-Aryl Acetoacetamides via a N to C1,3-Acyl Migration Mediated by Sodium Persulfate
Authors of publication	Zhiguo Zhang; Shiliang Fang; Qingfeng Liu; Guisheng Zhang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7665 - 7670
a	13.8598 ± 0.0007 Å
b	11.5756 ± 0.0007 Å
c	23.3102 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3739.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1029
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
178453 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027424.cif
81506	2013-04-15	cif/ Adding structures of 4027424 via cif-deposit CGI script.	4027424.cif