Crystallography Open Database

Information card for entry 1542971

Preview

Coordinates	1542971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Br N O2
Calculated formula	C14 H14 Br N O2
SMILES	Brc1ccc([C@@H]2[C@@H]3N(CCC2=O)C(=O)CC3)cc1.Brc1ccc([C@H]2[C@H]3N(CCC2=O)C(=O)CC3)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	11.2913 ± 0.0017 Å
b	9.9716 ± 0.0015 Å
c	12.7496 ± 0.0019 Å
α	90°
β	115.977 ± 0.002°
γ	90°
Cell volume	1290.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0858
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
182527 (current)	2016-05-04	cif/ Updating files of 1542971 Original log message: Adding full bibliography for 1542971.cif.	1542971.cif
180623	2016-03-31	cif/ Adding structures of 1542971 via cif-deposit CGI script.	1542971.cif