Crystallography Open Database

Information card for entry 1506579

Preview

Coordinates	1506579.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl 5,5-diethoxy-6-(-3-ethoxy-1-nitro-3-oxopropyl)- 2-hydroxycyclohexa-1,3-dienecarboxylate
Formula	C17 H25 N O9
Calculated formula	C17 H25 N O9
SMILES	C1(=C([C@H](C(C=C1)(OCC)OCC)[C@H](N(=O)=O)CC(=O)OCC)C(=O)OC)O.C1(=C([C@@H](C(C=C1)(OCC)OCC)[C@@H](N(=O)=O)CC(=O)OCC)C(=O)OC)O
Title of publication	Regioselective single and double conjugate additions to substituted cyclohexa-2,5-dienone monoacetals.
Authors of publication	Grecian, Scott; Wrobleski, Aaron D.; Aubé, Jeffrey
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	15
Pages of publication	3167 - 3170
a	7.724 ± 0.003 Å
b	8.59 ± 0.003 Å
c	14.83 ± 0.005 Å
α	82.446 ± 0.008°
β	77.047 ± 0.007°
γ	77.608 ± 0.007°
Cell volume	933 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	1506579.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506579.cif
50421	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506579, 1506580, 1506581, 1506582, 1506583 via cif-deposit CGI script.	1506579.cif