Crystallography Open Database

Information card for entry 2022783

2022782 << 2022783 >> 2022784

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Structure parameters

Common name	5-(β-<i>D</i>-Glucopyranosylthio)-<i>N</i>-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
Chemical name	5-[(β-<i>D</i>-Glucopyranosyl)sulfanyl]-<i>N</i>-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
Formula	C15 H19 N3 O5 S2
Calculated formula	C15 H19 N3 O5 S2
SMILES	s1c(nnc1Nc1ccc(cc1)C)S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Title of publication	Crystal structure of 5-(β-D-glucopyranosylthio)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
Authors of publication	Abu-Zaied, Mamdouh A.; Hebishy, Ali M. S.; Elgemeie, Galal H.; Salama, Hagar T.; Jones, Peter G.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	7
a	6.2384 ± 0.00006 Å
b	7.4355 ± 0.0001 Å
c	18.32032 ± 0.00017 Å
α	90°
β	91.4183 ± 0.0008°
γ	90°
Cell volume	849.539 ± 0.016 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0191
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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
284690 (current)	2023-06-29	cif/ hkl/ Adding structures of 2022783 via cif-deposit CGI script.	2022783.cif 2022783.hkl