Crystallography Open Database

Information card for entry 7126510

Preview

Coordinates	7126510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 Cl F3 N4
Calculated formula	C25 H22 Cl F3 N4
Title of publication	An efficient, stereocontrolled and versatile synthetic route to bicyclic partially saturated privileged scaffolds.
Authors of publication	Stewart, Hannah L.; Hanby, Abigail R.; King, Thomas A.; Bond, Andrew D.; Moss, Thomas A.; Sore, Hannah F.; Spring, David R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	50
Pages of publication	6818 - 6821
a	5.6933 ± 0.0004 Å
b	12.7845 ± 0.001 Å
c	15.7666 ± 0.0013 Å
α	90°
β	99.16 ± 0.007°
γ	90°
Cell volume	1132.95 ± 0.15 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.1503
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.2028
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
253801 (current)	2020-07-06	cif/ Updating files of 7126510 Original log message: Adding full bibliography for 7126510.cif.	7126510.cif
251961	2020-05-12	cif/ Adding structures of 7126510 via cif-deposit CGI script.	7126510.cif