Crystallography Open Database

Information card for entry 1570306

Preview

Coordinates	1570306.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-{3-Methyl-2-[(2<i>Z</i>)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}-<i>N</i>-phenylhydrazinecarbothioamide
Formula	C18 H23 N3 S
Calculated formula	C18 H23 N3 S
SMILES	C1(=N\NC(=S)Nc2ccccc2)\CCC(=C1C/C=C\CC)C
Title of publication	2-{3-Methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}-N-phenylhydrazinecarbothioamide
Authors of publication	Oliveira, Adriano Bof; Bresolin, Leandro; Beck, Johannes; Daniels, Jörg
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	11
a	13.6565 ± 0.0003 Å
b	5.8286 ± 0.0002 Å
c	20.6721 ± 0.0006 Å
α	90°
β	92.751 ± 0.002°
γ	90°
Cell volume	1643.57 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
287611 (current)	2023-11-15	cif/ Adding structures of 1570306 via cif-deposit CGI script.	1570306.cif