Crystallography Open Database

Information card for entry 4134009

Preview

Coordinates	4134009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 F3 N2 O2
Calculated formula	C24 H19 F3 N2 O2
SMILES	FC(F)(F)c1ccc(/C=C2/C3N(C(=O)n4c5ccccc5cc4C(=O)CC3)CC2)cc1
Title of publication	Rhodacyclopentanones as Linchpins for the Atom Economical Assembly of Diverse Polyheterocycles.
Authors of publication	Wang, Gang-Wei; Boyd, Olivia; Young, Tom A.; Bertrand, Sophie M.; Bower, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	4
Pages of publication	1740 - 1745
a	12.5418 ± 0.0007 Å
b	14.2968 ± 0.0008 Å
c	10.9243 ± 0.0006 Å
α	90°
β	98.314 ± 0.004°
γ	90°
Cell volume	1938.22 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
247527 (current)	2020-02-04	cif/ Updating files of 4134008, 4134009, 4134010, 4134011, 4134012, 4134013, 4134014 Original log message: Adding full bibliography for 4134008--4134014.cif.	4134009.cif
247146	2020-01-24	cif/ Adding structures of 4134009 via cif-deposit CGI script.	4134009.cif