ABSTRACT
In the title compound, C19H17NO5S, the cyclo-hexene ring adopts nearly an envelope conformation. In the crystal, mol-ecules are linked by C-Hâ¯O hydrogen bonds, forming a three-dimensional network. In addition, C-Hâ¯π inter-actions connect the mol-ecules by forming layers parallel to the (010) plane. According to the Hirshfeld surface analysis, Hâ¯H (36.9%), Oâ¯H/Hâ¯O (31.0%), Câ¯H/Hâ¯C (18.9%) and Sâ¯H/Hâ¯S (7.9%) inter-actions are the most significant contributors to the crystal packing.
ABSTRACT
In the title compound, C21H24BrNO4, the dihedral angle between the heterocyclic ring and the pendant aromatic ring is 80.20â (13)°. The hexahydroquinone [i.e. the one with the C=O group] ring adopts a sofa conformation. An intra-molecular O-Hâ¯O hydrogen bond generates an S(6) ring motif. The ethyl group is disordered over two sets of sites with a refined site occupancy ratio of 0.633â (10):0.366â (10). In the crystal, mol-ecules are linked by N-Hâ¯O inter-actions, forming chains parallel to [101]. There are no significant C-Hâ¯π or π-π inter-actions in the crystal structure.
ABSTRACT
In the hydrated title salt, C7H12N5S2 +·Cl-·H2O, the asymmetric unit comprises one 2-amino-5-{(1E)-1-[(carbamo-thioyl-amino)-imino]-eth-yl}-4-methyl-1,3-thia-zol-3-ium cation, one chloride anion and one water mol-ecule of crystallization. The cation is nearly flat (r.m.s. deviation of non-H atoms is 0.0814â Å), with the largest deviation of 0.1484â (14)â Å observed for one of the methyl C atoms. In the crystal, the cations are linked by O-Hâ¯Cl, N-Hâ¯Cl, N-Hâ¯O, N-Hâ¯S and C-Hâ¯S hydrogen bonds, forming a tri-periodic network. The most important contributions to the crystal packing are from Hâ¯H (35.4%), Sâ¯H/Hâ¯S (24.4%), Nâ¯H/Hâ¯N (8.7%), Clâ¯H/Hâ¯Cl (8.2%) and Câ¯H/Hâ¯C (7.7%) inter-actions.
ABSTRACT
In the title compound, C6H8N2OS, all atoms except for the methyl H atoms are coplanar, with a maximum deviation of 0.026â (4)â Å. In the crystal, pairs of mol-ecules are linked by N-Hâ¯N hydrogen bonds, forming R 2 2(8) ring motifs. Dimers are connected by N-Hâ¯O hydrogen bonds, forming layers parallel to the (102) plane. Consolidating the mol-ecular packing, these layers are connected by C-Hâ¯π inter-actions between the center of the 1,3-thia-zole ring and the H atom of the methyl group attached to it, as well as C=Oâ¯π inter-actions between the center of the 1,3-thia-zole ring and the O atom of the carboxyl group. According to a Hirshfeld surface study, Hâ¯H (37.6%), Oâ¯H/Hâ¯O (16.8%), Sâ¯H/Hâ¯S (15.4%), Nâ¯H/Hâ¯N (13.0%) and Câ¯H/Hâ¯C (7.6%) inter-actions are the most significant contributors to the crystal packing.
ABSTRACT
In the title compound, C(21)H(25)NO(3), the hydro-pyridine ring that constitutes a part of the hexa-hydro-quinoline fused-ring system adopts a sofa conformation; the methine C atom deviates from the least-squares plane defined by the remaining five non-H atoms (r.m.s. deviation = 0.088â Å) by 0.454â (3)â Å. The phenyl ring is aligned at 85.5â (1)° with respect to this mean plane. In the crystal, adjacent molecules are linked via an N-Hâ¯O hydrogen bond, involving the amino group and the carbonyl O atom of the fused-ring system, forming chains running along [100]. The ethyl group is disordered over two positions in a 0.609â (6):0.391â (6) ratio.
ABSTRACT
The central tetra-hydro-pyridine ring of the title compound, C19H17N3O2, adopts a screw-boat conformation. In the crystal, strong C-Hâ¯O and N-Hâ¯N hydrogen bonds form dimers with R 2 2(14) and R 2 2(12) ring motifs, respectively, between consecutive mol-ecules along the c-axis direction. Inter-molecular N-Hâ¯O and C-Hâ¯O hydrogen bonds connect these dimers, forming a three-dimensional network. C-Hâ¯π inter-actions and π-π stacking inter-actions contribute to the stabilization of the mol-ecular packing. A Hirshfeld surface analysis indicates that the contributions from the most prevalent inter-actions are Hâ¯H (47.1%), Câ¯H/Hâ¯C (20.9%), Oâ¯H/Hâ¯O (15.3%) and Nâ¯H/Hâ¯N (11.4%).
ABSTRACT
In the title compound, C25H22N2O3S·0.04H2O, the central cyclo-hexane ring adopts a chair conformation. In the crystal, mol-ecules are linked by N-Hâ¯O, C-Hâ¯O, and C-Hâ¯N hydrogen bonds, forming the mol-ecular layers parallel to the bc plane, which inter-act by the van der Waals forces between them. A Hirshfeld surface analysis indicates that the contributions from the most prevalent inter-actions are Hâ¯H (41.2%), Câ¯H/Hâ¯C (20.3%), Oâ¯H/Hâ¯O (17.8%) and Nâ¯H/Hâ¯N (10.6%).