Crystallography Open Database

Information card for entry 1506969

Preview

Coordinates	1506969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 F2 N2 O3
Calculated formula	C10 H12 F2 N2 O3
SMILES	FC1(F)[C@@H](N2C(=O)NC(=O)C=C2)CC[C@@H]1CO.FC1(F)[C@H](N2C(=O)NC(=O)C=C2)CC[C@H]1CO
Title of publication	Synthesis of 2',3'-dideoxy-6',6'-difluorocarbocyclic nucleosides.
Authors of publication	Yang, Yan-Yan; Meng, Wei-Dong; Qing, Feng-Ling
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4257 - 4259
a	6.1123 ± 0.001 Å
b	19.495 ± 0.003 Å
c	9.2417 ± 0.0016 Å
α	90°
β	107.676 ± 0.003°
γ	90°
Cell volume	1049.2 ± 0.3 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	0.0703
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
176729 (current)	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.	1506969.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506969.cif
51580	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506969 via cif-deposit CGI script.	1506969.cif