Crystallography Open Database

Information card for entry 1576056

Preview

Coordinates	1576056.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-bromo-7-(1,1-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl)-7H-pyrrolo[2,3-b]pyridine
Formula	C18 H17 Br F2 N2 O3
Calculated formula	C18 H17 Br F2 N2 O3
Title of publication	Diselenide-Enabled Photocatalytic Hydroazolation of gem-Difluoroalkenes
Authors of publication	Abd El-Gaber, Mohammed K.; Herrick, Ryan; Sudhakar, Pranaya; Rana, Ashutosh; Roach, Brent A.; Dick, Jeffrey E.; Altman, Ryan A.
Journal of publication	Chemical Science
Year of publication	2025
a	25.479 ± 0.0012 Å
b	5.0337 ± 0.0002 Å
c	13.4427 ± 0.0007 Å
α	90°
β	102.449 ± 0.002°
γ	90°
Cell volume	1683.54 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
302984 (current)	2025-10-24	cif/ Adding structures of 1576054, 1576055, 1576056, 1576057, 1576058 via cif-deposit CGI script.	1576056.cif