Crystallography Open Database

Information card for entry 1573898

Preview

Coordinates	1573898.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	alphaGal-AAB-Me
Formula	C17 H25 Br N2 O11
Calculated formula	C17 H25 Br N2 O11
SMILES	BrC1=C(Nc2ccc(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)cc2)C(=O)N(C1=O)C.O.O.O
Title of publication	Stereoisomerism-dependent gelation and crystal structures of glycosylated <i>N</i>-methylbromomaleimide-based supramolecular hydrogels.
Authors of publication	Yamashita, Kotoyo; Ito, Akitaka; Ishida, Masashi; Shintani, Yuki; Ikeda, Masato; Hadano, Shingo; Izumi, Masayuki; Ochi, Rika
Journal of publication	Soft matter
Year of publication	2025
Journal volume	21
Journal issue	11
Pages of publication	2124 - 2132
a	12.8648 ± 0.0007 Å
b	4.7385 ± 0.0002 Å
c	18.137 ± 0.001 Å
α	90°
β	104.231 ± 0.005°
γ	90°
Cell volume	1071.7 ± 0.1 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299155 (current)	2025-04-05	cif/ Updating files of 1573898 Original log message: Adding full bibliography for 1573898.cif.	1573898.cif
297718	2025-02-13	cif/ Adding structures of 1573898 via cif-deposit CGI script.	1573898.cif