Crystallography Open Database

Information card for entry 4027372

Preview

Coordinates	4027372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N O3 S
Calculated formula	C20 H25 N O3 S
SMILES	S(=O)(=O)(N1C[C@@H](CC[C@@H]1c1ccc(OC)cc1)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H](CC[C@H]1c1ccc(OC)cc1)C)c1ccc(cc1)C
Title of publication	C-H Bond Functionalization via Hydride Transfer: Formation of α-Arylated Piperidines and 1,2,3,4-Tetrahydroisoquinolines via Stereoselective Intramolecular Amination of Benzylic C-H Bonds
Authors of publication	Paul A. Vadola; Ignacio Carrera; Dalibor Sames
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6689 - 6702
a	13.6482 ± 0.0007 Å
b	10.2749 ± 0.0005 Å
c	13.7082 ± 0.0007 Å
α	90°
β	103.145 ± 0.001°
γ	90°
Cell volume	1871.98 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4027372.cif
81454	2013-04-15	cif/ Adding structures of 4027372 via cif-deposit CGI script.	4027372.cif