Crystallography Open Database

Information card for entry 2311112

Preview

Coordinates	2311112.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>R</i>,2<i>S</i>)-2-Nitro-1-(4-nitrophenyl)propanol
Formula	C9 H10 N2 O5
Calculated formula	C9 H10 N2 O5
SMILES	N(=O)(=O)[C@@H](C)[C@@H](O)c1ccc(N(=O)=O)cc1.N(=O)(=O)[C@H](C)[C@H](O)c1ccc(N(=O)=O)cc1
Title of publication	(1R,2S)-2-Nitro-1-(4-nitro-phen-yl)propanol.
Authors of publication	Zhang, Xu; Yang, Le; Zhang, Jun-Na; He, Wei
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2012
Journal volume	68
Journal issue	Pt 3
Pages of publication	o881
a	7.4013 ± 0.0015 Å
b	10.504 ± 0.002 Å
c	13.681 ± 0.003 Å
α	90°
β	100.465 ± 0.004°
γ	90°
Cell volume	1045.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0556
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
245584 (current)	2019-12-25	cif/ Adding structures of 2311112 via cif-deposit CGI script.	2311112.cif