Crystallography Open Database

Information card for entry 4123361

Preview

Coordinates	4123361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 N O2 S
Calculated formula	C15 H21 N O2 S
SMILES	[C@@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)[C@H](C=C)C
Title of publication	Ruthenium-Catalyzed C-C Coupling of Amino Alcohols with Dienes via Transfer Hydrogenation: Redox-Triggered Imine Addition and Related Hydroaminoalkylations.
Authors of publication	Chen, Te-Yu; Tsutsumi, Ryosuke; Montgomery, T. Patrick; Volchkov, Ivan; Krische, Michael J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	5
Pages of publication	1798 - 1801
a	6.2588 ± 0.0007 Å
b	14.004 ± 0.0016 Å
c	8.5176 ± 0.0009 Å
α	90°
β	101.959 ± 0.007°
γ	90°
Cell volume	730.35 ± 0.14 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123361.cif
132905	2015-03-04	cif/ Updating files of 4123360, 4123361 Original log message: Adding full bibliography for 4123360--4123361.cif.	4123361.cif
130584	2015-02-04	cif/ Adding structures of 4123361 via cif-deposit CGI script.	4123361.cif