Crystallography Open Database

Information card for entry 1513814

Preview

Coordinates	1513814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 F N O2 S
Calculated formula	C17 H18 F N O2 S
SMILES	F[C@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1.F[C@@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
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	6.1325 ± 0.001 Å
b	7.0271 ± 0.0012 Å
c	34.947 ± 0.004 Å
α	90°
β	90.605 ± 0.004°
γ	90°
Cell volume	1505.9 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71075 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.	1513814.cif
106781	2014-03-16	cif/ Adding structures of 1513814 via cif-deposit CGI script.	1513814.cif