Crystallography Open Database

Information card for entry 7240331

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Structure parameters

Chemical name	Ethyl 2-(1-benzyl-4-(4-chlorophenyl)-1H-1,2,3-triazol-5-yl)-2-oxoacetate
Formula	C20 H18 Cl N3 O3
Calculated formula	C20 H18 Cl N3 O3
SMILES	Clc1ccc(c2nnn(c2C(=O)C(=O)OCC)Cc2ccc(cc2)C)cc1
Title of publication	Relevant π–hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxo-acetate derivatives: Hirshfeld surface analysis and DFT calculations
Authors of publication	Ahmed, Muhammad Naeem; Ansar, Khawaja Yasin; Aziz, Shahid; Khan, Saba; Tahir, Muhammad Nawaz; Gil, Diego M.; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2020
a	8.3157 ± 0.0006 Å
b	9.5082 ± 0.0008 Å
c	13.1245 ± 0.001 Å
α	68.898 ± 0.004°
β	86.538 ± 0.004°
γ	85.332 ± 0.004°
Cell volume	964.38 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240331.cif
250907	2020-04-18	cif/ Adding structures of 7240329, 7240330, 7240331, 7240332 via cif-deposit CGI script.	7240331.cif