Crystallography Open Database

Information card for entry 1514976

Preview

Coordinates	1514976.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(+)-Ethyl (2R,4S-dinitro-3R-phenyl-1S-cyclohexyl) acetate
Formula	C16 H20 N2 O6
Calculated formula	C16 H20 N2 O6
SMILES	CCOC(C[C@@H]1CC[C@@H]([C@H]([C@@H]1N(=O)=O)c1ccccc1)N(=O)=O)=O
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	7.95486 ± 0.00005 Å
b	10.00542 ± 0.00006 Å
c	20.80472 ± 0.00017 Å
α	90°
β	90°
γ	90°
Cell volume	1655.88 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0214
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1514976.cif
110832	2014-04-20	cif/ Adding structures of 1514976, 1514977, 1514978, 1514979 via cif-deposit CGI script.	1514976.cif