Crystallography Open Database

Information card for entry 7152099

7152098 << 7152099 >> 7152100

Preview

Coordinates	7152099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 I O
Calculated formula	C13 H13 I O
SMILES	Ic1ccc([C@@H]2C(=O)C=CC[C@H]2C)cc1
Title of publication	An organocatalytic approach to enantiomerically enriched α-arylcyclohexenones and cyclohexanones.
Authors of publication	Duce, Sara; Jorge, María; Alonso, Inés; Ruano, José Luis García; Cid, M Belén
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	24
Pages of publication	8253 - 8260
a	5.4376 ± 0.0007 Å
b	9.7637 ± 0.0012 Å
c	22.815 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1211.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0393
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	7152099.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152099.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7152099.cif
31385	2011-12-13	../uploads/cif-deposit/cod/cif Adding structures of 7152099 via cif-deposit CGI script.	7152099.cif