Crystallography Open Database

Information card for entry 4503138

Preview

Coordinates	4503138.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	alpha/beta lactose
Formula	C12 H22 O11
Calculated formula	C12 H22 O11
SMILES	[C@@H]1(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@H](O1)CO.[C@H]1(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@H](O1)CO
Title of publication	Effect of 1-Deoxy-d-lactose upon the Crystallization ofd-Lactose
Authors of publication	Guiry, Kevin P.; Coles, Simon J.; Moynihan, Humphrey A.; Lawrence, Simon E.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	11
Pages of publication	3927
a	5.03 ± 0.003 Å
b	7.593 ± 0.005 Å
c	19.374 ± 0.012 Å
α	81.026 ± 0.01°
β	85.044 ± 0.009°
γ	74.247 ± 0.009°
Cell volume	702.7 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2036
Weighted residual factors for all reflections included in the refinement	0.2067
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.6911 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179562 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31.	4503138.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503138.cif
41373	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503137, 4503138 via cif-deposit CGI script.	4503138.cif