Crystallography Open Database

Information card for entry 4027162

Preview

Coordinates	4027162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 Cl F N
Calculated formula	C14 H21 Cl F N
SMILES	[Cl-].F[C@@H]1CCCC[C@H]1[NH2+][C@@H](C)c1ccccc1
Title of publication	Synthesis of β-Fluoroamines by Lewis Base Catalyzed Hydrofluorination of Aziridines
Authors of publication	Julia A. Kalow; Dana E. Schmitt; Abigail G. Doyle
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4177 - 4183
a	7.2538 ± 0.0003 Å
b	11.4105 ± 0.0006 Å
c	17.027 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1409.32 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0199
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0601
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027162.cif
81230	2013-04-14	cif/ Adding structures of 4027162 via cif-deposit CGI script.	4027162.cif