Crystallography Open Database

Information card for entry 1517493

Preview

Coordinates	1517493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O2 S
Calculated formula	C18 H19 N O2 S
SMILES	S(=O)(=O)(N[C@@H]1C=C[C@@H](c2ccccc2)CC1)c1ccccc1.S(=O)(=O)(N[C@H]1C=C[C@H](c2ccccc2)CC1)c1ccccc1
Title of publication	Regioselective and Diastereoselective Aminoarylation of 1,3-Dienes.
Authors of publication	Bao, Hongli; Bayeh, Liela; Tambar, Uttam K.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2014
Journal volume	5
Journal issue	12
Pages of publication	4863 - 4867
a	5.6521 ± 0.0001 Å
b	23.6399 ± 0.0004 Å
c	11.7535 ± 0.0002 Å
α	90°
β	92.736 ± 0.002°
γ	90°
Cell volume	1568.65 ± 0.05 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0572
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517493.cif
128348	2014-12-06	cif/ Updating files of 1517493 Original log message: Adding full bibliography for 1517493.cif.	1517493.cif
126334	2014-11-06	cif/ Updating files of 1517493 Original log message: Adding full bibliography for 1517493.cif.	1517493.cif
122738	2014-09-04	cif/ Adding structures of 1517493 via cif-deposit CGI script.	1517493.cif