Crystallography Open Database

Information card for entry 4121999

4121998 << 4121999 >> 4122000

Preview

Coordinates	4121999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H14 O6
Calculated formula	C7 H14 O6
SMILES	O1[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@H]1OC
Title of publication	Molecular Recognition of Methyl α-d-Mannopyranoside by Antifreeze (Glyco)Proteins.
Authors of publication	Wang, Sen; Wen, Xin; DeVries, Arthur L.; Bagdagulyan, Yelena; Morita, Alexander; Golen, James A.; Duman, John G.; Rheingold, Arnold L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	25
Pages of publication	8973 - 8981
a	9.2633 ± 0.0002 Å
b	9.369 ± 0.0002 Å
c	9.9779 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	865.96 ± 0.03 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	3
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	0.0233
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4121999.cif
119128	2014-07-05	cif/ Updating files of 4121999 Original log message: Adding full bibliography for 4121999.cif.	4121999.cif
116443	2014-06-12	cif/ Adding structures of 4121999 via cif-deposit CGI script.	4121999.cif