Crystallography Open Database

Information card for entry 2022467

2022466 << 2022467 >> 2022468

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Structure parameters

Common name	Methyl β-<i>D</i>-galactopyranosyl-(1\ρightarrow4)-β-<i>D</i>-glucopyranoside monohydrate
Chemical name	Methyl β-lactoside monohydrate
Formula	C13 H26 O12
Calculated formula	C13 H26 O12
SMILES	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]1O)CO)C.O
Title of publication	Methyl β-lactoside [methyl β-<small>D</small>-galactopyranosyl-(1\ρightarrow 4)-β-<small>D</small>-glucopyranoside] monohydrate: a solvomorphism study
Authors of publication	Lin, Jieye; Oliver, Allen G.; Serianni, Anthony S.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	10
Pages of publication	668 - 674
a	4.625 ± 0.0001 Å
b	24.0147 ± 0.0007 Å
c	7.6617 ± 0.0002 Å
α	90°
β	105.595 ± 0.001°
γ	90°
Cell volume	819.64 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0263
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
269399 (current)	2021-09-30	cif/ hkl/ Adding structures of 2022467 via cif-deposit CGI script.	2022467.cif 2022467.hkl