Crystallography Open Database

Information card for entry 2203400

2203399 << 2203400 >> 2203401

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Structure parameters

Chemical name	N-Amino-N-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)thiocarbamide
Formula	C12 H19 N3 O7 S
Calculated formula	C12 H19 N3 O7 S
SMILES	S=C(N[C@@H]1OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)NN
Title of publication	<i>N</i>-Amino-<i>N</i>-(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosyl)thiocarbamide
Authors of publication	Bo Yang; Shu-Sheng Zhang; Yang-Fang Wang; Xue-Mei Li; Kui Jiao
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	4
Pages of publication	o568 - o570
a	22.56 ± 0.008 Å
b	5.4253 ± 0.0019 Å
c	15.057 ± 0.005 Å
α	90°
β	109.886 ± 0.006°
γ	90°
Cell volume	1733 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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