Crystallography Open Database

Information card for entry 7116182

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Structure parameters

Formula	C21 H15 B Br F2 N O
Calculated formula	C21 H15 B Br F2 N O
SMILES	O1[B]([N](c2cccc(Br)c2)=CC(=C1c1ccccc1)c1ccccc1)(F)F
Title of publication	Synthesis of enaminones and their difluoroboron complexes through domino aryl migration.
Authors of publication	Yang, Zheng; Jiang, Bo; Hao, Wen-Juan; Zhou, Peng; Tu, Shu-Jiang; Li, Guigen
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	51
Journal issue	7
Pages of publication	1267 - 1270
a	16.379 ± 0.004 Å
b	10.494 ± 0.003 Å
c	21.831 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3752.3 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1885
Weighted residual factors for all reflections included in the refinement	0.2134
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116182.cif
180275	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116182.cif
129285	2015-01-01	cif/ Adding structures of 7116182, 7116183 via cif-deposit CGI script.	7116182.cif