Crystallography Open Database

Information card for entry 1514679

Preview

Coordinates	1514679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Cl3 I N O2
Calculated formula	C13 H13 Cl3 I N O2
SMILES	c1c(cccc1[C@@]1(CCOC(=N1)C(Cl)(Cl)Cl)CI)OC
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	25.646 ± 0.003 Å
b	6.3769 ± 0.0007 Å
c	10.8278 ± 0.0011 Å
α	90°
β	112.766 ± 0.001°
γ	90°
Cell volume	1632.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514679.cif
110223	2014-04-18	cif/ Adding structures of 1514678, 1514679, 1514680, 1514681 via cif-deposit CGI script.	1514679.cif