Crystallography Open Database

Information card for entry 7128920

Preview

Coordinates	7128920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 F6 N2 O4
Calculated formula	C12 H10 F6 N2 O4
SMILES	FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O.n1(ccc2ccc[nH+]c12)C
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	7.449 ± 0.005 Å
b	10.164 ± 0.008 Å
c	11.085 ± 0.006 Å
α	115.47 ± 0.02°
β	98.08 ± 0.02°
γ	92.02 ± 0.03°
Cell volume	745.9 ± 0.9 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1356
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1853
Weighted residual factors for all reflections included in the refinement	0.2212
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7128920.cif
268352	2021-09-02	cif/ Adding structures of 7128920, 7128921 via cif-deposit CGI script.	7128920.cif