Crystallography Open Database

Information card for entry 7128598

Preview

Coordinates	7128598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 F N O
Calculated formula	C12 H14 F N O
SMILES	FC1(CON=C(C1)c1ccc(cc1)C)C
Title of publication	Accessing novel fluorinated heterocycles with the hypervalent fluoroiodane reagent by solution and mechanochemical synthesis.
Authors of publication	Riley, William; Jones, Andrew C.; Singh, Kuldip; Browne, Duncan L.; Stuart, Alison M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	60
Pages of publication	7406 - 7409
a	9.348 ± 0.005 Å
b	8.856 ± 0.005 Å
c	25.174 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	2084.1 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
268577 (current)	2021-09-06	cif/ Updating files of 7128595, 7128596, 7128597, 7128598, 7128599, 7128600 Original log message: Adding full bibliography for 7128595--7128600.cif.	7128598.cif
267311	2021-07-07	cif/ Adding structures of 7128595, 7128596, 7128597, 7128598, 7128599, 7128600 via cif-deposit CGI script.	7128598.cif