Crystallography Open Database

Information card for entry 1566189

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Structure parameters

Common name	lactosamine
Chemical name	β-<i>D</i>-Galactopyranosyl-(1→4)–2-amino-2-deoxy-α-<i>D</i>-glucopyranose hydrochloride monohydrate
Formula	C12 H26 Cl N O11
Calculated formula	C12 H26 Cl N O11
SMILES	[Cl-].O[C@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@H]1[NH3+])CO.O
Title of publication	β-<small>D</small>-Galactopyranosyl-(1→ 4)–2-amino-2-deoxy-α-<small>D</small>-glucopyranose hydrochloride monohydrate (lactosamine)
Authors of publication	Mossine, Valeri V.; Kelley, Steven P.; Mawhinney, Thomas P.
Journal of publication	IUCrData
Year of publication	2022
Journal volume	7
Journal issue	1
Pages of publication	x220061
a	4.785 ± 0.004 Å
b	13.523 ± 0.011 Å
c	13.254 ± 0.011 Å
α	90°
β	93.94 ± 0.009°
γ	90°
Cell volume	855.6 ± 1.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1519
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
272347 (current)	2022-01-29	cif/ hkl/ Adding structures of 1566189 via cif-deposit CGI script.	1566189.cif 1566189.hkl