Crystallography Open Database

Information card for entry 1515577

Preview

Coordinates	1515577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 F3 N O4
Calculated formula	C13 H18 F3 N O4
SMILES	N1(C(=O)C(F)(F)F)CC/C=C/[C@@H](O)[C@@H]2OC(OC[C@@H]12)(C)C
Title of publication	Total Synthesis of Hyacinthacine A2: Stereocontrolled 5-aza-cyclooctene Photoisomerization and Transannular Hydroamination with Planar-to-Point Chirality Transfer.
Authors of publication	Royzen, Maksim; Taylor, Michael T.; Deangelis, Andrew; Fox, Joseph M.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2162 - 2165
a	9.548 ± 0.004 Å
b	5.573 ± 0.002 Å
c	13.512 ± 0.005 Å
α	90°
β	102.084 ± 0.006°
γ	90°
Cell volume	703.1 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1515577.cif
111870	2014-04-28	cif/ Adding structures of 1515577 via cif-deposit CGI script.	1515577.cif