Crystallography Open Database

Information card for entry 2312782

Preview

Coordinates	2312782.cif
Original IUCr paper	HTML

Structure parameters

Common name	<i>trans</i>-8-Methyl-<i>N</i>-vanillylnon-6-enamide
Chemical name	(6<i>E</i>)-<i>N</i>-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
Formula	C18 H27 N O3
Calculated formula	C18 H27 N O3
Title of publication	Single-crystal structure of the spicy capsaicin.
Authors of publication	Lozinšek, Matic
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2025
Journal volume	81
Journal issue	4
a	12.2165 ± 0.0003 Å
b	14.7791 ± 0.0004 Å
c	9.4719 ± 0.0002 Å
α	90°
β	94.035 ± 0.002°
γ	90°
Cell volume	1705.9 ± 0.07 Å³
Cell temperature	100 ± 0.13 K
Ambient diffraction temperature	100 ± 0.13 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
298344 (current)	2025-03-08	cif/ Adding structures of 2312782 via cif-deposit CGI script.	2312782.cif