Crystallography Open Database

Information card for entry 4027303

Preview

Coordinates	4027303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 Cl F N O
Calculated formula	C19 H23 Cl F N O
SMILES	[Cl-].F[C@@]1(C[NH+](CCC1)Cc1ccccc1)Cc1ccccc1.O
Title of publication	Ring Expansion of Cyclic β-Amino Alcohols Induced by Diethylaminosulfur Trifluoride: Synthesis of Cyclic Amines with a Tertiary Fluorine at C3
Authors of publication	Bruno Anxionnat; Benoit Robert; Pascal George; Gino Ricci; Marc-Antoine Perrin; Domingo Gomez Pardo; Janine Cossy
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6087 - 6099
a	5.8205 ± 0.0005 Å
b	12.3343 ± 0.0011 Å
c	27.224 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1954.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	571 ± 2 K
Number of distinct elements	6
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	0.0598
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
178452 (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 4/02/73.	4027303.cif
81379	2013-04-15	cif/ Adding structures of 4027303 via cif-deposit CGI script.	4027303.cif