Crystallography Open Database

Information card for entry 1518047

Preview

Coordinates	1518047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 Cl F2 N3 O5
Calculated formula	C12 H20 Cl F2 N3 O5
SMILES	[Cl-].FC1(F)[C@H](O[C@@H]([C@@]1(C)CO)CO)n1c(=O)[nH+]c(cc1)N.OC
Title of publication	Dual-face nucleoside scaffold featuring a stereogenic all-carbon quaternary center. Intramolecular silicon tethered group-transfer reaction.
Authors of publication	Tambutet, Guillaume; Becerril-Jiménez, Fabiola; Dostie, Starr; Simard, Ryan; Prévost, Michel; Mochirian, Philippe; Guindon, Yvan
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5698 - 5701
a	6.1577 ± 0.0001 Å
b	16.993 ± 0.0003 Å
c	7.443 ± 0.0001 Å
α	90°
β	91.874 ± 0.001°
γ	90°
Cell volume	778.4 ± 0.02 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.023
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
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
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.	1518047.cif
127262	2014-11-12	cif/ Updating files of 1518047 Original log message: Adding full bibliography for 1518047.cif.	1518047.cif
125521	2014-10-17	cif/ Adding structures of 1518047 via cif-deposit CGI script.	1518047.cif