Crystallography Open Database

Information card for entry 4028795

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Structure parameters

Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	O(C(=O)C)[C@H](c1c2ccccc2ccc1)C(=C)n1cccn1
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	7.6054 ± 0.0014 Å
b	11.951 ± 0.004 Å
c	17.019 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1546.9 ± 0.8 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	0.2406
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	4028795.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.	4028795.cif
95585	2014-01-28	cif/ Adding structures of 4028795 via cif-deposit CGI script.	4028795.cif