Crystallography Open Database

Information card for entry 1506998

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Structure parameters

Formula	C14 H25 F2 N O6
Calculated formula	C14 H25 F2 N O6
SMILES	O1C[C@@H](OC1(C)C)[C@H](NC(=O)OC(C)(C)C)C(F)(F)[C@@H](O)CO.O1C[C@H](OC1(C)C)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)[C@H](O)CO
Title of publication	Synthesis of new 2',3'-dideoxy-6',6'-difluoro-3'-thionucleoside from gem-difluorohomoallyl alcohol.
Authors of publication	Wu, Yun-Yun; Zhang, Xingang; Meng, Wei-Dong; Qing, Feng-Ling
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	22
Pages of publication	3941 - 3944
a	11.017 ± 0.002 Å
b	9.2673 ± 0.0019 Å
c	17.859 ± 0.004 Å
α	90°
β	107.935 ± 0.004°
γ	90°
Cell volume	1734.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1547
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	0.772
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506998.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506998.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506998.cif
51595	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506998 via cif-deposit CGI script.	1506998.cif