Crystallography Open Database

Information card for entry 2217541

Preview

Structure parameters

Chemical name	Ethyl 4-chloro-3-nitrobenzoate
Formula	C9 H8 Cl N O4
Calculated formula	C9 H8 Cl N O4
SMILES	Clc1c(N(=O)=O)cc(C(=O)OCC)cc1
Title of publication	Ethyl 4-chloro-3-nitrobenzoate
Authors of publication	Hao-Yuan Li; Bo-Nian Liu; Shi-Gui Tang; Ye-Ming Xu; Cheng Guo
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	2
Pages of publication	o523 - o523
a	12.93 ± 0.003 Å
b	7.482 ± 0.0015 Å
c	20.945 ± 0.004 Å
α	90°
β	92.11 ± 0.03°
γ	90°
Cell volume	2024.9 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0641
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1297
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	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2217541.html