Crystallography Open Database

Information card for entry 2021618

2021617 << 2021618 >> 2021619

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Structure parameters

Chemical name	Methyl α-<i>D</i>-mannopyranosyl-(1-3)-2-<i>O</i>-Acetyl-β-<i>D</i>-mannopyranoside monohydrate
Formula	C15 H28 O13
Calculated formula	C15 H28 O13
SMILES	O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@@H]1OC(=O)C)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO)CO)C.O
Title of publication	Conformational analysis of the disaccharide methyl α-D-mannopyranosyl-(1→ 3)-2-O-acetyl-β-D-mannopyranoside monohydrate
Authors of publication	Zhang, Wenhui; Wu, Qingquan; Oliver, Allen G.; Serianni, Anthony S.
Journal of publication	Acta Crystallographica Section C Structural Chemistry
Year of publication	2019
Journal volume	75
Journal issue	6
a	7.8682 ± 0.0003 Å
b	7.8682 ± 0.0003 Å
c	52.555 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2817.7 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0217
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021618.cif 2021618.hkl
215170	2019-05-15	cif/ hkl/ Adding structures of 2021618 via cif-deposit CGI script.	2021618.cif 2021618.hkl