Crystallography Open Database

Information card for entry 1551582

Preview

Structure parameters

Formula	C12 H25 N O13
Calculated formula	C12 H25 N O13
SMILES	O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)N)[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CO)CO.O.O
Title of publication	Crystal Structure of β-D-Fructofuranosyl-[2↔1]-6-amido-6-deoxy-α-D-glucopyranoside
Authors of publication	FUJIMOTO, Takashi; NISHIO, Toshiyuku; HOSAKA, Hiroki; MIZOGUCHI, Saori; TASHIRO, Mitsuru
Journal of publication	X-ray Structure Analysis Online
Year of publication	2017
Journal volume	33
Journal issue	0
Pages of publication	63
a	6.914 ± 0.0005 Å
b	7.7202 ± 0.0005 Å
c	8.7383 ± 0.0007 Å
α	79.467 ± 0.006°
β	73.033 ± 0.005°
γ	67.106 ± 0.005°
Cell volume	409.71 ± 0.05 Å³
Cell temperature	138 K
Ambient diffraction temperature	138 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551582.cif
216192	2019-06-20	cif/ Adding structures of 1551582 via cif-deposit CGI script.	1551582.cif