Crystallography Open Database

Information card for entry 1546228

Preview

Coordinates	1546228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H30 Cl2 N2 O3 S
Calculated formula	C29 H30 Cl2 N2 O3 S
SMILES	S(=O)(=O)(N(C1=C(CCC1c1c[nH]c2c1cc(OC)cc2)c1ccccc1)C)c1ccc(cc1)C.C(Cl)Cl
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	20.5163 ± 0.001 Å
b	16.682 ± 0.0008 Å
c	7.9278 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2713.3 ± 0.2 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
197373 (current)	2017-06-05	cif/ Adding structures of 1546228 via cif-deposit CGI script.	1546228.cif