Crystallography Open Database

Information card for entry 7128921

Preview

Coordinates	7128921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Br N2
Calculated formula	C17 H15 Br N2
SMILES	Brc1cc2c([C@@H](c3ccccc3C)C=C)c[nH]c2nc1
Title of publication	Iridium-catalyzed C3-selective asymmetric allylation of 7-azaindoles with secondary allylic alcohols.
Authors of publication	Sawano, Takahiro; Matsui, Takeshi; Koga, Marina; Ishikawa, Eri; Takeuchi, Ryo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	76
Pages of publication	9684 - 9687
a	8.928 ± 0.005 Å
b	17.983 ± 0.01 Å
c	9.771 ± 0.006 Å
α	90°
β	93.34 ± 0.02°
γ	90°
Cell volume	1566.1 ± 1.6 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.092
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269634 (current)	2021-10-06	cif/ Updating files of 7128920, 7128921 Original log message: Adding full bibliography for 7128920--7128921.cif.	7128921.cif
268352	2021-09-02	cif/ Adding structures of 7128920, 7128921 via cif-deposit CGI script.	7128921.cif