Crystallography Open Database

Information card for entry 4107941

Preview

Coordinates	4107941.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Mannosylchloroacetamide
Chemical name	N-(Beta-D-mannopyranosyl)chloroacetamide
Formula	C8 H14 Cl N O6
Calculated formula	C8 H14 Cl N O6
SMILES	[C@@H]1([C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)NC(=O)CCl
Title of publication	Conformational Preferences of the Aglycon Moiety in Models and Analogs of GlcNAc-Asn Linkage: Crystal Structures and ab Initio Quantum Chemical Calculations of N-(β-d-Glycopyranosyl)haloacetamides
Authors of publication	Mohamed Mohamed Naseer Ali; Udayanath Aich; Babu Varghese; Anne Imberty
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8317 - 8325
a	6.3408 ± 0.0019 Å
b	8.5671 ± 0.0008 Å
c	19.352 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1051.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0458
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107941.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107941.cif
56268	2012-05-10	cif/ Adding structures of 4107941 via cif-deposit CGI script.	4107941.cif