Crystallography Open Database

Information card for entry 1547133

Preview

Coordinates	1547133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Br N O4
Calculated formula	C17 H20 Br N O4
SMILES	Brc1ccc(C2(OC(=O)C=C(N2)CCCC)C(=O)OCC)cc1
Title of publication	Rhodium- and Non-Metal-Catalyzed Approaches for the Conversion of Isoxazol-5-ones to 2,3-Dihydro-6H-1,3-oxazin-6-ones.
Authors of publication	Jurberg, Igor D.; Davies, Huw M. L.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5158 - 5161
a	6.3863 ± 0.0003 Å
b	12.2125 ± 0.0006 Å
c	12.3641 ± 0.0003 Å
α	100.937 ± 0.003°
β	101.585 ± 0.004°
γ	103.902 ± 0.004°
Cell volume	887.81 ± 0.07 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202816 (current)	2017-11-07	cif/ Updating files of 1547133 Original log message: Adding full bibliography for 1547133.cif.	1547133.cif
200800	2017-09-13	cif/ Adding structures of 1547133 via cif-deposit CGI script.	1547133.cif