Crystallography Open Database

Information card for entry 4126098

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Coordinates	4126098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Br2 N
Calculated formula	C21 H19 Br2 N
Title of publication	Palladium Catalyzed Asymmetric Three-Component Coupling of Boronic Esters, Indoles, and Allylic Acetates.
Authors of publication	Panda, Santanu; Ready, Joseph M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	17
Pages of publication	6038 - 6041
a	19.8748 ± 0.0019 Å
b	9.4591 ± 0.0009 Å
c	20.538 ± 0.002 Å
α	90°
β	108.334 ± 0.003°
γ	90°
Cell volume	3665.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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