Crystallography Open Database

Information card for entry 1506997

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Structure parameters

Formula	C17 H21 F2 N O4 S
Calculated formula	C17 H21 F2 N O4 S
SMILES	S1C[C@H](NC(=O)OC(C)(C)C)C([C@H]1COC(=O)c1ccccc1)(F)F
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	5.321 ± 0.0008 Å
b	18.986 ± 0.003 Å
c	9.2062 ± 0.0014 Å
α	90°
β	99.43 ± 0.003°
γ	90°
Cell volume	917.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506997.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.	1506997.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506997.cif
51594	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506997 via cif-deposit CGI script.	1506997.cif