Crystallography Open Database

Information card for entry 2010532

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Structure parameters

Chemical name	5-Ethyl-4'-thio-2'-deoxyuridine sulfoxide monohydrate
Formula	C11 H18 N2 O6 S
Calculated formula	C11 H18 N2 O6 S
SMILES	S1(=O)[C@@H](N2C(=O)NC(=O)C(=C2)CC)C[C@H](O)[C@H]1CO.O
Title of publication	5-Ethyl-2'-deoxy-4'-thiouridine (<i>R</i>)-<i>S</i>-oxide monohydrate
Authors of publication	Sun, Ming; Macculloch, Alasdair C.; Hamor, Thomas A.; Walker, Richard T.
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	1
Pages of publication	116 - 117
a	9.343 ± 0.004 Å
b	21.922 ± 0.008 Å
c	6.447 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1320.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.032
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections	1.072
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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