Crystallography Open Database

Information card for entry 1570478

Preview

Coordinates	1570478.cif
Original IUCr paper	HTML

Structure parameters

Common name	Fixolide 4-methylthiosemicarbazone
Chemical name	2-{1-[(6<i>R</i>,<i>S</i>)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-<i>N</i>-methylhydrazinecarboamide
Formula	C20 H31 N3 S
Calculated formula	C20 H31 N3 S
Title of publication	2-{1-[(6R,S)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamide
Authors of publication	Melo, Ana Paula Lopes de; Flores, Alex Fabiani Claro; Bresolin, Leandro; Tirloni, Bárbara; Oliveira, Adriano Bof de
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	11
a	5.867 ± 0.003 Å
b	11.79 ± 0.004 Å
c	27.983 ± 0.009 Å
α	90°
β	94.907 ± 0.014°
γ	90°
Cell volume	1928.5 ± 1.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1261
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287924 (current)	2023-12-01	cif/ Adding structures of 1570478 via cif-deposit CGI script.	1570478.cif