Crystallography Open Database

Information card for entry 2311600

Preview

Coordinates	2311600.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(4-Nitrophenyl)-2-oxoethyl picolinate
Formula	C14 H10 N2 O5
Calculated formula	C14 H10 N2 O5
SMILES	O(CC(=O)c1ccc(N(=O)=O)cc1)C(=O)c1ncccc1
Title of publication	Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl picolinate.
Authors of publication	Sanjeeva Murthy, T. N.; Chidan Kumar, C. S.; Naveen, S.; Veeraiah, M. K.; Raghava Reddy, Kakarla; Warad, Ismail
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2019
Journal volume	75
Journal issue	Pt 11
Pages of publication	1763 - 1767
a	4.6292 ± 0.0004 Å
b	10.6563 ± 0.0009 Å
c	13.3592 ± 0.0011 Å
α	99.136 ± 0.001°
β	93.426 ± 0.001°
γ	100.556 ± 0.001°
Cell volume	636.95 ± 0.09 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 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	0.0624
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
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
246011 (current)	2019-12-25	cif/ Adding structures of 2311600 via cif-deposit CGI script.	2311600.cif