Crystallography Open Database

Information card for entry 1571965

1571964 << 1571965 >> 1571966

Preview

Coordinates	1571965.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CXQ-220602-2
Formula	C21 H18 Br F7 N2
Calculated formula	C21 H18 Br F7 N2
Title of publication	Chemo-, regio-, and stereoselective tetrafunctionalization of fluoroalkynes enables divergent synthesis of 5-7-membered azacycles.
Authors of publication	Chen, Jia-Wei; Ji, Wen-Jun; Huang, Xue-Ying; Ge, Danhua; Shen, Zhi-Liang; Guo, Kai; Chu, Xue-Qiang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	30
Pages of publication	12026 - 12035
a	9.0199 ± 0.0004 Å
b	9.6664 ± 0.0005 Å
c	12.1317 ± 0.0005 Å
α	80.233 ± 0.004°
β	78.91 ± 0.004°
γ	79.201 ± 0.004°
Cell volume	1009.79 ± 0.08 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0271
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293766 (current)	2024-08-05	cif/ Updating files of 1571965, 1571966, 1571967 Original log message: Adding full bibliography for 1571965--1571967.cif.	1571965.cif
292546	2024-06-25	cif/ Adding structures of 1571965, 1571966, 1571967 via cif-deposit CGI script.	1571965.cif