Crystallography Open Database

Information card for entry 1546226

Preview

Coordinates	1546226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 N2 O2 S
Calculated formula	C27 H26 N2 O2 S
SMILES	S(=O)(=O)(N(C1=C(CCC1c1c[nH]c2c1cccc2)c1ccccc1)C)c1ccc(cc1)C
Title of publication	Regioselective Functionalization of Enamides at the α-Carbon via Unsymmetrical 2-Amidoallyl Cations.
Authors of publication	Saputra, Mirza A.; Dange, Nitin S.; Cleveland, Alexander H.; Malone, Joshua A.; Fronczek, Frank R.; Kartika, Rendy
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2414 - 2417
a	13.1459 ± 0.0006 Å
b	11.374 ± 0.0006 Å
c	15.2985 ± 0.0007 Å
α	90°
β	92.322 ± 0.004°
γ	90°
Cell volume	2285.58 ± 0.19 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
197371 (current)	2017-06-05	cif/ Adding structures of 1546226 via cif-deposit CGI script.	1546226.cif