Crystallography Open Database

Information card for entry 7152008

7152007 << 7152008 >> 7152009

Preview

Coordinates	7152008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N O2
Calculated formula	C10 H11 N O2
SMILES	O=C1CCCC2=C1C[C@H](O2)CC#N
Title of publication	Domino alkylation/oxa-Michael of 1,3-cyclohexanediones: Steering the C/O-chemoselectivity to reach tetrahydrobenzofuranones.
Authors of publication	Devi, Rema B.; Henrot, Matthias; De Paolis, Michaël; Maddaluno, Jacques
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	19
Pages of publication	6509 - 6512
a	8.4105 ± 0.0017 Å
b	5.6321 ± 0.0011 Å
c	10.022 ± 0.002 Å
α	90°
β	107.78 ± 0.003°
γ	90°
Cell volume	452.05 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0366
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
180306 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/20.	7152008.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152008.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7152008.cif
28170	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7152008 via cif-deposit CGI script.	7152008.cif