Crystallography Open Database

Information card for entry 2023195

2023194 << 2023195 >> 2023196

Preview

Coordinates	2023195.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2',3',4',6'-Tetra-<i>O</i>-acetyl-β-<i>D</i>-galactopyranosyl <i>N</i>'-cyano-<i>N</i>-<i>p</i>-tolylcarbamimidothioate
Formula	C23 H27 N3 O9 S
Calculated formula	C23 H27 N3 O9 S
SMILES	[C@@H]1([C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C)SC(=N\C#N)/Nc1ccc(cc1)C
Title of publication	Crystal structures of four thioglycosides involving carbamimidothioate groups
Authors of publication	Abu-Zaied, Mamdouh A.; Nawwar, Galal A.; Elgemeie, Galal H.; Jones, Peter G.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	8
a	7.41967 ± 0.00005 Å
b	14.96519 ± 0.00012 Å
c	22.75622 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	2526.78 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0228
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293350 (current)	2024-07-10	cif/ Adding structures of 2023191, 2023192, 2023193, 2023194, 2023195 via cif-deposit CGI script.	2023195.cif