Crystallography Open Database

Information card for entry 7064321

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Coordinates	7064321.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'-((4-(trifluoromethyl)phenyl)sulfonyl)acetimidamide
Formula	C24 H32 Br F3 N2 O2 S
Calculated formula	C24 H32 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	10.3167 ± 0.0013 Å
b	10.7257 ± 0.0014 Å
c	11.5944 ± 0.0014 Å
α	90.113 ± 0.004°
β	93.196 ± 0.004°
γ	93.055 ± 0.004°
Cell volume	1279.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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