A second crystalline modification of 2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclo-pent-2-en-1-yl-idene}hydrazinecarbo-thio-amide.
IUCrdata
; 8(Pt 11): x231018, 2023 Nov.
Article
en En
| MEDLINE
| ID: mdl-38313067
ABSTRACT
A second crystalline modification of the title compound, C12H19N3S [common name cis-jasmone thio-semicarbazone] was crystallized from tetra-hydro-furane at room temperature. There is one crystallographic independent mol-ecule in the asymmetric unit, showing disorder in the cis-jasmone chain [site-occupancy ratio = 0.590â
(14)0.410â
(14)]. The thio-semicarbazone entity is approximately planar, with the maximum deviation from the mean plane through the N/N/C/S/N atoms being 0.0463â
(14)â
Å [r.m.s.d. = 0.0324â
Å], while for the five-membered ring of the jasmone fragment, the maximum deviation from the mean plane through the carbon atoms amounts to 0.0465â
(15)â
Å [r.m.s.d. = 0.0338â
Å]. The mol-ecule is not planar due to the dihedral angle between these two fragments, which is 8.93â
(1)°, and due to the sp 3-hybridized carbon atoms in the jasmone fragment chain. In the crystal, the mol-ecules are connected by N-Hâ¯S and C-Hâ¯S inter-actions, with graph-set motifs R 2 2(8) and R 2 1(7), building mono-periodic hydrogen-bonded ribbons along [010]. A Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are Hâ¯H (67.8%), Hâ¯S/Sâ¯H (15.0%), Hâ¯C/Câ¯H (8.5%) and Hâ¯N/Nâ¯H (5.6%) [only non-disordered atoms and those with the highest s.o.f. were considered]. This work reports the second crystalline modification of the cis-jasmone thio-semicarbazone structure, the first one being published recently [Orsoni et al. (2020 â¸). Int. J. Mol. Sci. 21, 8681-8697] with the crystals obtained in ethanol at 273â
K.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
IUCrdata
Año:
2023
Tipo del documento:
Article
País de afiliación:
Brasil
Pais de publicación:
Reino Unido