Crystallography Open Database

Information card for entry 7064320

Preview

Coordinates	7064320.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(6-bromo-1,1,7-trimethyldecahydro-3a,7-methanocyclopenta[8]annulen-3-yl)-N'-((trifluoromethyl)sulfonyl)acetimidamide
Formula	C18 H28 Br F3 N2 O2 S
Calculated formula	C18 H28 Br F3 N2 O2 S
Title of publication	Skeletal rearrangements and structures of halosulfonamidation products of caryophyllene
Authors of publication	Moskalik, Mikhail Yu.; Garagan, Ivan A.; Myasnikova, Valentina S.; Borodina, Tatyana N.; Shainyan, Bagrat A.
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	4
Pages of publication	1935 - 1942
a	7.3387 ± 0.0005 Å
b	8.9043 ± 0.0006 Å
c	32.227 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2105.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
304785 (current)	2026-03-04	cif/ Adding structures of 7064318, 7064319, 7064320, 7064321, 7064322 via cif-deposit CGI script.	7064320.cif