Crystallography Open Database

Information card for entry 4026823

Preview

Coordinates	4026823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 I O6
Calculated formula	C20 H27 I O6
SMILES	I[C@@H]1[C@H](O[C@@H]([C@@H]2OC(O[C@H]12)(C)C)[C@@H]1OC(OC1)(C)C)c1ccc(OC)cc1
Title of publication	Unexpected Anomeric Selectivity of a 1-C-Arylglycal Donor in Kdo Glycoside Synthesis
Authors of publication	Yuxin Qian; Jianhao Feng; Masood Parvez; Chang-Chun Ling
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	96 - 107
a	12.6964 ± 0.0003 Å
b	10.2021 ± 0.0003 Å
c	16.7996 ± 0.0003 Å
α	90°
β	99.8944 ± 0.0014°
γ	90°
Cell volume	2143.68 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026823.cif
80877	2013-04-11	cif/ Adding structures of 4026823 via cif-deposit CGI script.	4026823.cif