Crystallography Open Database

Information card for entry 4028794

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Structure parameters

Formula	C15 H12 Cl2 N4
Calculated formula	C15 H12 Cl2 N4
SMILES	Clc1c(/C=C/C(n2nccc2)n2cccn2)c(Cl)ccc1
Title of publication	Silver(I)-Catalyzed Reaction between Pyrazole and Propargyl Acetates: Stereoselective Synthesis of the Scorpionate Ligands (E)-Allyl-gem-dipyrazoles (ADPs)
Authors of publication	M. Bhanuchandra; Malleswara Rao Kuram; Akhila K. Sahoo
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11824 - 11834
a	8.4052 ± 0.0009 Å
b	9.2279 ± 0.0009 Å
c	19.9876 ± 0.002 Å
α	88.001 ± 0.008°
β	88.103 ± 0.009°
γ	81.877 ± 0.009°
Cell volume	1533.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2703
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028794.cif
178466	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 4/02/87.	4028794.cif
95583	2014-01-28	cif/ Adding structures of 4028794 via cif-deposit CGI script.	4028794.cif