Crystallography Open Database

Information card for entry 7063349

Preview

Coordinates	7063349.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1,1-trifluoro-N-((1E-{(2-iodomethyl)-3,3-dimethylbicyclo[2.2.1]hept-2-yl]amino}methylene)methansulfonamide
Formula	C13 H20 F3 I N2 O2 S
Calculated formula	C13 H20 F3 I N2 O2 S
Title of publication	Halosulfonamidation of camphene: chemo and stereoselectivity, rearrangement, solvent interception, heterocyclization
Authors of publication	Moskalik, Mikhail Yu.; Garagan, Ivan A.; Shainyan, Bagrat A.; Yarovaya, Olga I.; Ganin, Anton S.; Astakhova, Vera V.; Sterkhova, Irina V.; Zinchenko, Sergey V.; Salakhutdinov, Nariman F.; Radzhabov, Amirbek D.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	30
Pages of publication	13506 - 13513
a	32.242 ± 0.004 Å
b	7.9847 ± 0.0009 Å
c	13.5491 ± 0.0016 Å
α	90°
β	98.26 ± 0.004°
γ	90°
Cell volume	3451.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0891
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
293916 (current)	2024-08-05	cif/ Updating files of 7063345, 7063346, 7063347, 7063348, 7063349 Original log message: Adding full bibliography for 7063345--7063349.cif.	7063349.cif
293380	2024-07-12	cif/ Adding structures of 7063345, 7063346, 7063347, 7063348, 7063349 via cif-deposit CGI script.	7063349.cif