Crystallography Open Database

Information card for entry 1546225

Preview

Coordinates	1546225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H38 N2 O2 S
Calculated formula	C29 H38 N2 O2 S
SMILES	S(=O)(=O)(N(C1=C(CCC1c1c[nH]c2c1cccc2)CCCCCCCC)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	19.884 ± 0.002 Å
b	8.5199 ± 0.0008 Å
c	15.7656 ± 0.0016 Å
α	90°
β	99.117 ± 0.007°
γ	90°
Cell volume	2637.1 ± 0.5 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	0.0823
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
197370 (current)	2017-06-05	cif/ Adding structures of 1546225 via cif-deposit CGI script.	1546225.cif