Crystallography Open Database

Information card for entry 4027233

Preview

Coordinates	4027233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 F N2 O4
Calculated formula	C12 H15 F N2 O4
SMILES	F[C@H]1[C@H](N2C(=O)NC(=O)C(=C2)C)C=C[C@H](CO)[C@H]1O
Title of publication	Synthesis and Antisense Properties of Fluoro Cyclohexenyl Nucleic Acid (F-CeNA), a Nuclease Stable Mimic of 2'-Fluoro RNA
Authors of publication	Punit P. Seth; Jinghua Yu; Ali Jazayeri; Pradeep S. Pallan; Charles R Allerson; Michael E. Østergaard; Fengwu Liu; Piet Herdewijn; Martin Egli; Eric E. Swayze
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5074 - 5085
a	20.0342 ± 0.0007 Å
b	8.4347 ± 0.0003 Å
c	6.9512 ± 0.0002 Å
α	90°
β	95.392 ± 0.002°
γ	90°
Cell volume	1169.43 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0254
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027233.cif
81305	2013-04-15	cif/ Adding structures of 4027233 via cif-deposit CGI script.	4027233.cif