Crystallography Open Database

Information card for entry 4103792

Preview

Coordinates	4103792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 I O4
Calculated formula	C18 H27 I O4
SMILES	I[C@@H]1[C@@H](C1(C)C)[C@@H](OC(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C)CC
Title of publication	Highly Enantio- and Diastereoselective One-Pot Methods for the Synthesis of Halocyclopropyl Alcohols
Authors of publication	Hun Young Kim; Luca Salvi; Patrick J. Carroll; Patrick J. Walsh
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	954 - 962
a	6.094 ± 0.006 Å
b	15.229 ± 0.014 Å
c	20.355 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	1889 ± 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	0.0243
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0288
Weighted residual factors for all reflections included in the refinement	0.0299
Goodness-of-fit parameter for all reflections included in the refinement	0.744
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178783 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37.	4103792.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103792.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103792.cif
28267	2011-10-24	../uploads/cif-deposit/cod/cif Adding structures of 4103792 via cif-deposit CGI script.	4103792.cif