Crystallography Open Database

Information card for entry 8107604

Preview

Coordinates	8107604.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2-((E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene)hydrazine-1-carbothioamide
Formula	C14 H23 N3 S
Calculated formula	C14 H23 N3 S
SMILES	S=C(N)N/N=C(/C=C\C1=C(C)CCCC1(C)C)C
Title of publication	The crystal structure of 3-(2-hydroxyphenyl)-4-phenyl-6-(p-tolyl)-2H-pyran-2-one, C24H18O3
Authors of publication	Wang, Mengdan; Wang, Junling; Guo, Yafei; Lu, Weiwei; Luo, Jie; Ma, Jun-Ying
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	933 - 935
a	15.1642 ± 0.0008 Å
b	6.9215 ± 0.0003 Å
c	15.2182 ± 0.0007 Å
α	90°
β	112.675 ± 0.002°
γ	90°
Cell volume	1473.83 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0541
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
286906 (current)	2023-10-11	cif/ Adding structures of 8107604 via cif-deposit CGI script.	8107604.cif