Crystallography Open Database

Information card for entry 7240330

Preview

Coordinates	7240330.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethyl 2-(1-benzyl-4-(4-flourophenyl)-1H-1,2,3-triazol-5-yl)-2-oxoacetate
Formula	C19 H16 F N3 O3
Calculated formula	C19 H16 F N3 O3
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	28.5939 ± 0.0014 Å
b	7.5267 ± 0.0004 Å
c	19.389 ± 0.0008 Å
α	90°
β	121.964 ± 0.001°
γ	90°
Cell volume	3540.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
250907 (current)	2020-04-18	cif/ Adding structures of 7240329, 7240330, 7240331, 7240332 via cif-deposit CGI script.	7240330.cif