Crystallography Open Database

Information card for entry 7151730

Preview

Coordinates	7151730.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2-syn-2,3-anti-iodoalcohol
Chemical name	(1S,2S,3S)-1-(2',2',2'-trichloromethylcarbonylamino)-2-hydroxy-3-iodocyclohexane
Formula	C8 H11 Cl3 I N O2
Calculated formula	C8 H11 Cl3 I N O2
SMILES	I[C@H]1CCC[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]1O
Title of publication	Stereoselective synthesis of polyhydroxylated aminocyclohexanes.
Authors of publication	Ahmad, Sajjad; Thomas, Lynne H.; Sutherland, Andrew
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	8
Pages of publication	2801 - 2808
a	8.0678 ± 0.0001 Å
b	16.6957 ± 0.0002 Å
c	9.6537 ± 0.0001 Å
α	90°
β	99.437 ± 0.001°
γ	90°
Cell volume	1282.73 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
180303 (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 7/15/17.	7151730.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151730.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151730.cif
21245	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151730, 7151731 via cif-deposit CGI script.	7151730.cif