Crystallography Open Database

Information card for entry 2242960

Preview

Structure parameters

Chemical name	Methyl α-<i>L</i>-rhamnopyranosyl-(1→2)-α-<i>L</i>-rhamnopyranoside monohydrate
Formula	C13 H26 O10
Calculated formula	C13 H26 O10
SMILES	[C@@H]1([C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@H](OC)O[C@H]([C@@H]([C@H]1O)O)C.O
Title of publication	Crystal structure of methyl α-<small>L</small>-rhamnopyranosyl-(1→ 2)-α-<small>L</small>-rhamnopyranoside monohydrate
Authors of publication	Eriksson, Lars; Widmalm, Göran
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	6
Pages of publication	854 - 857
a	13.936 ± 0.003 Å
b	15.501 ± 0.003 Å
c	15.988 ± 0.003 Å
α	90°
β	105.92 ± 0.16°
γ	90°
Cell volume	3321 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.2689
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	0.849
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242960.cif 2242960.hkl
215532	2019-05-25	cif/ hkl/ Adding structures of 2242960 via cif-deposit CGI script.	2242960.cif 2242960.hkl