Crystallography Open Database

Information card for entry 2311599

Preview

Coordinates	2311599.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(4-Nitrophenyl)-2-oxoethyl benzoate
Formula	C15 H11 N O5
Calculated formula	C15 H11 N O5
SMILES	O(CC(=O)c1ccc(N(=O)=O)cc1)C(=O)c1ccccc1
Title of publication	Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl benzoate.
Authors of publication	Sheshadri, S. 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	1719 - 1723
a	7.3371 ± 0.0004 Å
b	21.0051 ± 0.0011 Å
c	8.3069 ± 0.0004 Å
α	90°
β	102.711 ± 0.001°
γ	90°
Cell volume	1248.86 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
246009 (current)	2019-12-25	cif/ Adding structures of 2311599 via cif-deposit CGI script.	2311599.cif