Crystallography Open Database

Information card for entry 4123360

Preview

Coordinates	4123360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 N O2 S
Calculated formula	C19 H27 N O2 S
SMILES	[C@@H]1([C@@H]2CCCC[C@@H]2CN1S(=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	8.0459 ± 0.0009 Å
b	12.9424 ± 0.0015 Å
c	17.2406 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1795.3 ± 0.4 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	0.0826
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	4123360.cif
132905	2015-03-04	cif/ Updating files of 4123360, 4123361 Original log message: Adding full bibliography for 4123360--4123361.cif.	4123360.cif
130582	2015-02-04	cif/ Adding structures of 4123360 via cif-deposit CGI script.	4123360.cif