Crystallography Open Database

Information card for entry 1558463

Preview

Coordinates	1558463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 F3 N2 O2
Calculated formula	C22 H27 F3 N2 O2
SMILES	FC(F)(F)C(=O)[O-].[NH+]12N(C3CCC1CC3)[C@H]1[C@@H]([C@H]2c2ccccc2)[C@@H]2CC[C@H]1C2.FC(F)(F)C(=O)[O-].[NH+]12N(C3CCC1CC3)[C@@H]1[C@H]([C@@H]2c2ccccc2)[C@H]2CC[C@@H]1C2
Title of publication	Ring-Opening Carbonyl-Olefin Metathesis of Norbornenes
Authors of publication	Jermaks, Janis; Quach, Phong; Seibel, Zara M.; Pomarole, Julien; Lambert, Tristan
Journal of publication	Chemical Science
Year of publication	2020
a	11.3691 ± 0.0001 Å
b	13.8088 ± 0.0001 Å
c	12.4633 ± 0.0001 Å
α	90°
β	95.417 ± 0.001°
γ	90°
Cell volume	1947.92 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
253645 (current)	2020-07-02	cif/ Adding structures of 1558463 via cif-deposit CGI script.	1558463.cif