Crystallography Open Database

Information card for entry 1568779

Preview

Coordinates	1568779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 F3 N2 O4 S
Calculated formula	C14 H15 F3 N2 O4 S
SMILES	O=C(c1n(cc[n+]1C)C)c1ccccc1C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	A (TD-)DFT study on photo-NHC catalysis: photoenolization/Diels-Alder reaction of acid fluorides catalyzed by <i>N</i>-heterocyclic carbenes.
Authors of publication	Mavroskoufis, Andreas; Lohani, Manish; Weber, Manuela; Hopkinson, Matthew N.; Götze, Jan P
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	15
Pages of publication	4027 - 4037
a	25.7587 ± 0.0004 Å
b	7.7074 ± 0.0001 Å
c	16.144 ± 0.0003 Å
α	90°
β	92.5083 ± 0.0006°
γ	90°
Cell volume	3202.04 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
283179 (current)	2023-05-05	cif/ Updating files of 1568779, 1568780, 1568781 Original log message: Adding full bibliography for 1568779--1568781.cif.	1568779.cif
282224	2023-04-04	cif/ Adding structures of 1568779, 1568780, 1568781 via cif-deposit CGI script.	1568779.cif