Crystallography Open Database

Information card for entry 2311395

Preview

Coordinates	2311395.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(1<i>H</i>-1-Benzofuran-2-yl)-2-oxoethyl 2-nitrobenzoate
Formula	C17 H11 N O6
Calculated formula	C17 H11 N O6
SMILES	N(=O)(=O)c1c(C(=O)OCC(=O)c2oc3ccccc3c2)cccc1
Title of publication	Two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates: structural differences and C-H⋯O hydrogen-bonded supra-molecular assemblies.
Authors of publication	Then, Li Yee; Chidan Kumar, C. S.; Kwong, Huey Chong; Win, Yip-Foo; Mah, Siau Hui; Quah, Ching Kheng; Naveen, S.; Warad, Ismail
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 7
Pages of publication	1087 - 1091
a	9.3022 ± 0.001 Å
b	28.482 ± 0.003 Å
c	5.5208 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1462.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
245851 (current)	2019-12-25	cif/ Adding structures of 2311395, 2311396 via cif-deposit CGI script.	2311395.cif