Crystallography Open Database

Information card for entry 4119562

4119561 << 4119562 >> 4119563

Preview

Coordinates	4119562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 Br F N O2
Calculated formula	C10 H9 Br F N O2
SMILES	Br\C(C(=O)OC)=C/Nc1cccc(F)c1
Title of publication	Palladium-Catalyzed Intermolecular Dehydrogenative Aminohalogenation of Alkenes under Molecular Oxygen: An Approach to Brominated Enamines
Authors of publication	Xiaochen Ji; Huawen Huang; Wanqing Wu; Huanfeng Jiang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5286 - 5289
a	35.579 ± 0.007 Å
b	4.6135 ± 0.0009 Å
c	12.995 ± 0.003 Å
α	90°
β	105.18 ± 0.03°
γ	90°
Cell volume	2058.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
178966 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119562.cif
103722	2014-03-06	cif/ Adding structures of 4119562 via cif-deposit CGI script.	4119562.cif