Crystallography Open Database

Information card for entry 4127587

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Coordinates	4127587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Br2 N O
Calculated formula	C17 H15 Br2 N O
Title of publication	Enantioselective N-Alkylation of Indoles via an Intermolecular Aza-Wacker-Type Reaction.
Authors of publication	Allen, Jamie R.; Bahamonde, Ana; Furukawa, Yukino; Sigman, Matthew S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	22
Pages of publication	8670 - 8674
a	6.602 ± 0.0002 Å
b	21.2549 ± 0.0006 Å
c	11.3873 ± 0.0003 Å
α	90°
β	103.046 ± 0.001°
γ	90°
Cell volume	1556.68 ± 0.08 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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