Crystallography Open Database

Information card for entry 1513142

Preview

Coordinates	1513142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H16 O5
Calculated formula	C8 H16 O5
SMILES	[C@@H]1([C@H]([C@@H]([C@@H](CO1)O)O)O)OC(C)C
Title of publication	Organocatalyzed direct glycosylation of unprotected and unactivated carbohydrates.
Authors of publication	Schmalisch, Sebastian; Mahrwald, Rainer
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5854 - 5857
a	5.775 ± 0.0012 Å
b	8.1191 ± 0.0011 Å
c	10.0943 ± 0.0019 Å
α	90°
β	93.44 ± 0.02°
γ	90°
Cell volume	472.45 ± 0.15 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513142.cif
91721	2013-12-13	cif/ Adding structures of 1513142 via cif-deposit CGI script.	1513142.cif