Crystallography Open Database

Information card for entry 1503128

Preview

Coordinates	1503128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 Cl N2 O6
Calculated formula	C25 H25 Cl N2 O6
SMILES	c1c(C)cccc1N1C(=C(C(=O)OC)C(C(=C1N)C(=O)OCC)c1ccc(cc1)Cl)C(=O)OC
Title of publication	Synthesis of polysubstituted dihydropyridines by four-component reactions of aromatic aldehydes, malononitrile, arylamines, and acetylenedicarboxylate.
Authors of publication	Sun, Jing; Xia, Er-Yan; Wu, Qun; Yan, Chao-Guo
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	16
Pages of publication	3678 - 3681
a	10.6943 ± 0.0013 Å
b	25.494 ± 0.003 Å
c	8.9322 ± 0.0011 Å
α	90°
β	103.349 ± 0.002°
γ	90°
Cell volume	2369.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0848
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1503128.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503128.cif
37031	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503125, 1503126, 1503127, 1503128, 1503129, 1503130, 1503131, 1503132, 1503133, 1503134 via cif-deposit CGI script.	1503128.cif