Crystallography Open Database

Information card for entry 1514978

Preview

Coordinates	1514978.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl 2-[(1S,2R,3R,4S)-2-methyl-2,4-dinitro-3- phenylcyclohexyl]acetate
Formula	C17 H22 N2 O6
Calculated formula	C17 H22 N2 O6
SMILES	O=N(=O)[C@@H]1[C@@H](c2ccccc2)[C@](N(=O)=O)([C@@H](CC1)CC(=O)OCC)C
Title of publication	Organocatalytic enantioselective construction of nitrocyclohexanes containing multiple chiral centres via a cascade reaction
Authors of publication	Rajkumar, Sundaram; Shankland, Kenneth; Brown, Geoffrey D.; Cobb, Alexander J. A.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	584
a	10.1928 ± 0.0005 Å
b	6.6518 ± 0.0004 Å
c	12.7044 ± 0.0006 Å
α	90°
β	93.098 ± 0.005°
γ	90°
Cell volume	860.11 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514978.cif
110832	2014-04-20	cif/ Adding structures of 1514976, 1514977, 1514978, 1514979 via cif-deposit CGI script.	1514978.cif