Crystallography Open Database

Information card for entry 1514680

Preview

Coordinates	1514680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 Cl4 F I N O
Calculated formula	C12 H11 Cl4 F I N O
SMILES	ClCC[C@@](c1cccc(c1)F)(NC(=O)C(Cl)(Cl)Cl)CI
Title of publication	Chiral β-Iodoamines by Urea-Catalyzed Iodocyclization of Trichloroacetimidates.
Authors of publication	Brindle, Cheyenne S.; Yeung, Charles S.; Jacobsen, Eric N.
Journal of publication	Chemical sciences journal
Year of publication	2013
Journal volume	4
Journal issue	5
Pages of publication	2100
a	9.9921 ± 0.0004 Å
b	17.5041 ± 0.0006 Å
c	18.6434 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3260.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0678
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514680.cif
110223	2014-04-18	cif/ Adding structures of 1514678, 1514679, 1514680, 1514681 via cif-deposit CGI script.	1514680.cif