Crystallography Open Database

Information card for entry 7218828

Preview

Coordinates	7218828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Cl N5 O5
Calculated formula	C40 H32 Cl N5 O5
SMILES	c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@@H]1N(Cc3ccccc3)c3ccccc3N1C(=C(C2(C#N)C#N)C(=O)OCC)C(=O)OCC
Title of publication	Four-component reaction of N-alkylimidazoles (N-alkylbenzimidazoles), but-2-ynedioate, N-alkylisatins and malononitrile
Authors of publication	Yan, Chao Guo; Yang, Fan; Zhang, Li-Juan
Journal of publication	RSC Adv.
Year of publication	2014
a	19.03 ± 0.002 Å
b	11.569 ± 0.002 Å
c	16.376 ± 0.002 Å
α	90°
β	102.619 ± 0.003°
γ	90°
Cell volume	3518.2 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
180519 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88.	7218828.cif
127560	2014-11-20	cif/ Adding structures of 7218824, 7218825, 7218826, 7218827, 7218828 via cif-deposit CGI script.	7218828.cif