Crystallography Open Database

Information card for entry 7246950

Preview

Coordinates	7246950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 F N O
Calculated formula	C23 H16 F N O
SMILES	Fc1ccc(CCc2cc3c4cnc5c(cccc5)c4oc3cc2)cc1
Title of publication	A phosphine free, inorganic base free, one-pot tandem Mizoroki–Heck olefination/direct arylation/hydrogenation sequence, to give multicyclic alkylated heteroarenes
Authors of publication	Kehoe, Roberta A.; Light, Mark E.; Jones, David J.; McGlacken, Gerard P.
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	14
Pages of publication	5654 - 5660
a	12.4459 ± 0.0002 Å
b	27.609 ± 0.0004 Å
c	4.7734 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1640.23 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
286149 (current)	2023-09-05	cif/ Updating files of 7246950, 7246951, 7246952, 7246953, 7246954, 7246955, 7246956, 7246957, 7246958 Original log message: Adding full bibliography for 7246950--7246958.cif.	7246950.cif
284723	2023-06-30	cif/ Adding structures of 7246950, 7246951, 7246952, 7246953, 7246954, 7246955, 7246956, 7246957, 7246958 via cif-deposit CGI script.	7246950.cif