Crystallography Open Database

Information card for entry 2243183

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Structure parameters

Chemical name	4,6-Dimethyl-2-[(2,3,4,6-tetra-<i>O</i>-acetyl-β-<i>D</i>-galactopyranosyl)sulfanyl]pyrimidine
Formula	C20 H26 N2 O9 S
Calculated formula	C20 H26 N2 O9 S
SMILES	S(c1nc(cc(n1)C)C)[C@H]1[C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C
Title of publication	Crystal structure of 4,6-dimethyl-2-[(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosyl)sulfanyl]pyrimidine
Authors of publication	Abu-Zaied, Mamdouh A.; Elgemeie, Galal H.; Jones, Peter G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	12
Pages of publication	1820 - 1823
a	11.4868 ± 0.0002 Å
b	8.6444 ± 0.0002 Å
c	11.5561 ± 0.0002 Å
α	90°
β	91.3762 ± 0.0016°
γ	90°
Cell volume	1147.15 ± 0.04 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	0.0301
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
225418 (current)	2019-11-09	cif/ hkl/ Adding structures of 2243183 via cif-deposit CGI script.	2243183.cif 2243183.hkl