Crystallography Open Database

Information card for entry 7218045

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Structure parameters

Formula	C18 H14 Cl2 N2
Calculated formula	C18 H14 Cl2 N2
SMILES	n1c(nc(cc1c1cc(Cl)ccc1)Cc1cc(Cl)ccc1)C
Title of publication	Transition metal free synthesis of 2,4,6-trisubstituted pyrimidines via Cope-type hydroamination of 1,4-diarylbuta-1,3-diynes
Authors of publication	Ray, Jayanta K.; Singha, Raju
Journal of publication	RSC Adv.
Year of publication	2014
a	4.2028 ± 0.0007 Å
b	11.833 ± 0.002 Å
c	31.589 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1571 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1247
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218045.cif
180511	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 7/21/80.	7218045.cif
123566	2014-09-09	cif/ Adding structures of 7218045 via cif-deposit CGI script.	7218045.cif