Crystallography Open Database

Information card for entry 1542972

Preview

Coordinates	1542972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Cl N O2
Calculated formula	C17 H20 Cl N O2
SMILES	Clc1ccc([C@H]2[C@H]3N(CCC2=O)C(=O)CC(C3)(C)C)cc1
Title of publication	Gold(I)-Catalyzed Hydroaminaloxylation and Petasis-Ferrier Rearrangement Cascade of Aminaloalkynes.
Authors of publication	Gade, Amol B.; Patil, Nitin T.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	1844 - 1847
a	6.2853 ± 0.0001 Å
b	10.2495 ± 0.0002 Å
c	23.3386 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1503.5 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0238
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0533
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
184979 (current)	2016-08-05	cif/ Updating files of 1542972 Original log message: Adding full bibliography for 1542972.cif.	1542972.cif
180624	2016-03-31	cif/ Adding structures of 1542972 via cif-deposit CGI script.	1542972.cif