Crystallography Open Database

Information card for entry 4022480

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Structure parameters

Formula	C9 H11 F2 N3 O2 S
Calculated formula	C9 H11 F2 N3 O2 S
SMILES	S1CCC(C1(n1ccc(nc1=O)N)CO)(F)F
Title of publication	3-Deoxy-3,3-difluoro-D-arabinofuranose: First Stereoselective Synthesis and Application in Preparation of gem-Difluorinated Sugar Nucleosides
Authors of publication	Xingang Zhang; Hairong Xia; XiCheng Dong; Jing Jin; Wei-Dong Meng; Feng-Ling Qing
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	9026 - 9033
a	11.0397 ± 0.0013 Å
b	8.1327 ± 0.0009 Å
c	12.9723 ± 0.0015 Å
α	90°
β	106.01 ± 0.002°
γ	90°
Cell volume	1119.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	0.802
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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