Crystallography Open Database

Information card for entry 1516772

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Structure parameters

Chemical name	b-D-fructofuranosyl 4-chloro-4-deoxy-a-D-galactopyranoside
Formula	C12 H23 Cl O11
Calculated formula	C12 H23 Cl O11
SMILES	Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CO)CO)O[C@@H]1CO.O
Title of publication	Crystal Structure of β-D-Fructofuranosyl 4-chloro-4-deoxy-α-D-galactopyranoside
Authors of publication	Takashi Fujimoto; Daisuke Miura; Akari Iwamoto; Tomoya Machinami; Mitsuru Tashiro
Journal of publication	X-ray Structure Analysis Online
Year of publication	2013
Journal volume	29
Pages of publication	43 - 44
a	8.048 ± 0.005 Å
b	8.682 ± 0.005 Å
c	12.059 ± 0.008 Å
α	90°
β	107.03 ± 0.02°
γ	90°
Cell volume	805.6 ± 0.9 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516772.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516772.cif
118892	2014-07-02	cif/ Adding structures of 1516772 via cif-deposit CGI script.	1516772.cif