Crystallography Open Database

Information card for entry 1504558

Preview

Coordinates	1504558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 F3 N2 O4
Calculated formula	C16 H19 F3 N2 O4
SMILES	O=C(OCC)c1[nH]c2c(c1[C@@](N)(C(F)(F)F)C(=O)OCC)cccc2
Title of publication	Triflic acid-catalyzed highly stereoselective friedel-crafts aminoalkylation of indoles and pyrroles.
Authors of publication	Abid, Mohammed; Teixeira, Liliana; Török, Béla
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	933 - 935
a	6.3471 ± 0.0007 Å
b	9.1849 ± 0.0011 Å
c	28.994 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1690.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1504558.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504558.cif
42172	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504558 via cif-deposit CGI script.	1504558.cif