Crystallography Open Database

Information card for entry 1513812

Preview

Coordinates	1513812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 F4 N O2 S
Calculated formula	C18 H17 F2.719 N O2 S
SMILES	S(=O)(=O)(N1C[C@H](F)C[C@@H]1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H](F)C[C@H]1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C
Title of publication	Boron trifluoride etherate functioning as a fluorine source in an iodosobenzene-mediated intramolecular aminofluorination of homoallylic amines.
Authors of publication	Cui, Jian; Jia, Qun; Feng, Ruo-Zhu; Liu, Shan-Shan; He, Tian; Zhang, Chi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1442 - 1445
a	10.3289 ± 0.0019 Å
b	12.271 ± 0.002 Å
c	27.811 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3524.9 ± 1.1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1513812.cif
106779	2014-03-16	cif/ Adding structures of 1513812 via cif-deposit CGI script.	1513812.cif