In the title mol-ecule, C28H25Cl2N3O3S, the heterocyclic portion of the tetra-hydro-iso-quinoline unit is planar while the cyclo-hexene ring adopts a twist-boat conformation. The two 4-chloro-phenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side and form an intra-molecular O-H⋯O hydrogen bond. The crystal packing consists of layers parallel to the ** plane. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (37.3%), Cl⋯H/H⋯Cl (17.6%), O⋯H/H⋯O (11.1%), C⋯H/H⋯C (10.9%) and N⋯H/H⋯N (9.7%) inter-actions.The solid-state structures of the synthetic psychedelic 5-meth-oxy-N,N-di-n-propyl-tryptamine (5-MeO-DPT) systematic name N-[2-(5-meth-oxy-1H-indol-3-yl)eth-yl]-N-propyl-propan-1-amine, C17H25N2O, and its fumarate salt, bis-(5-meth-oxy-N,N-di-n-propyl-tryptammonium) fumarate (systematic name bis-N-[2-(5-meth-oxy-1H-indol-3-yl)eth-yl]-N-propyl-propan-1-aminium but-2-ene-dio-ate), 2C17H25N2O+·C4H2O4 2-, are reported. The freebase has a single tryptamine mol-ecule in the asymmetric unit. The mol-ecules are linked together by N-H⋯N hydrogen bonds in zigzag chains along the [010] direction. The fumarate salt has a single tryptammonium cation and half of a fumarate dianion in the asymmetric unit. The tryptammonium and fumarate ions are held together in one-dimensional chains by a series of N-H⋯O hydrogen bonds. https://www.selleckchem.com/products/tng260.html These chains are combinations of R 4 4(22) rings, and C 2 2(14) and C 4 4(28) parallel chains along [001].In the mol-ecular structure of the title compound, C16H13Cl2N5, the 1,4-di-hydro-pyridine ring of the 1,3,4,8-tetra-hydro-2H-pyrido[1,2-a]pyrimidine ring system adopts a screw-boat conformation, while the 1,3-diazinane ring is puckered. In the crystal, inter-molecular N-H⋯N and C-H⋯N hydrogen bonds form mol-ecular sheets parallel to the (110) and (10) planes, crossing each other. Adjacent mol-ecules are further linked by C-H⋯π inter-actions, which form zigzag chains propagating parallel to [100]. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from N⋯H/H⋯N (28.4%), H⋯H (24.5%), C⋯H/H⋯C (21.4%) and Cl⋯H/H⋯Cl (16.1%) contacts.In the title compound, C16H15N5, the 1,4-di-hydro-pyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N-H⋯N hydrogen bonds generate centrosymmetric dimers featuring R 2 2(12) motifs and C-H⋯N contacts connect these dimers to form double layers lying parallel to (001). Weak C-H⋯π and N-H⋯π inter-actions help to consolidate the double layers and van der Waals inter-actions occur between layers. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H⋯H (38.5%), N⋯H/H⋯N (33.3%) and C⋯H/H⋯C (27.3%) contacts.Crystal structures are reported for three amides containing N-benzo[d]thia-zole substituents. In N-(benzo[d]thia-zol-6-yl)-3-bromo-benzamide, C14H9BrN2OS, where the two ring systems are nearly parallel to one another [dihedral angle = 5.8 (2)°], the mol-ecules are linked by N-H⋯O and C-H⋯N hydrogen bonds to form ribbons of R 3 3(19) rings, which are linked into sheets by short Br⋯Br inter-actions [3.5812 (6) Å]. N-(6-Meth-oxy-benzo[d]thia-zol-2-yl)-2-nitro-benzamide, C15H11N3O4S, crystallizes with Z' = 2 in space group Pna21 the dihedral angles between the ring systems [46.43 (15) and 66.35 (13)°] are significantly different in the independent mol-ecules and a combination of two N-H⋯N and five C-H⋯O hydrogen bonds links the mol-ecules into a three-dimensional network. The mol-ecules of 5-cyclo-propyl-N-(6-meth-oxy-ben-zo[d]thia-zol-2-yl)-isoxazole-3-carboxamide, C15H13N3O3S, exhibit two forms of disorder, in the meth-oxy group and in the cyclo-propyl-isoxazole unit; symmetry-related pairs of mol-ecules are linked into dimers by pairwise N-H⋯N hydrogen bonds. Comparisons are made with the structures of some related compounds.The crystal structure of dilithium potassium citrate monohydrate, Li+·2K+·C6H5O7 3-·H2O or LiK2C6H5O7·H2O, has been solved by direct methods and refined against laboratory X-ray powder diffraction data, and optimized using density functional techniques. The complete citrate trianion is generated by a crystallographic mirror plane, with two C and three O atoms lying on the reflecting plane, and chelates to three different K cations. The KO8 and LiO4 coordination polyhedra share edges and corners to form layers lying parallel to the ac plane. An intra-molecular O-H⋯O hydrogen bond occurs between the hydroxyl group and the central carboxyl-ate group of the citrate anion as well as a charge-assisted inter-molecular O-H⋯O link between the water mol-ecule and the terminal carboxyl-ate group. There is also a weak C-H⋯O hydrogen bond.The unit cell of the title compound, [FeII(NCS)2(C29H32N8O2)], consists of eight charge-neutral complex mol-ecules. In the complex mol-ecule, the tetra-dentate ligand N 1,N 3-bis-[1-(4-meth-oxy-benz-yl)-1H-1,2,3-triazol-4-yl]methyl-ene-2,2-di-methyl-propane-1,3-di-amine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thio-cyanate anions, coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring mol-ecules are linked through weak C⋯C, C⋯N and C⋯S inter-actions into a one-dimensional chain running parallel to [010]. The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H (37.5%), H⋯C/C⋯H (24.7%), H⋯S/S⋯H (15.7%) and H⋯N/N⋯H (11.7%). The average Fe-N bond distance is 2.167 Å, indicating the high-spin state of the FeII ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements.The title compound, [ZnCl2(C13H11N3)]·C3H7NO, crystallized in the monoclinic crystal system in space group P21/n. The asymmetric unit contains one neutral complex mol-ecule, which consists of a zinc ion, a bidentate ligand, and two chlorido ligands with di-methyl-formamide monosolvate. The ligand has two moieties, a benzimidazole and an aniline group. The benzimidazole and aniline planes are not coplanar, subtending a dihedral angle of 18.24 (8)°. The Zn(II) ion shows distorted tetra-hedral geometry, being coordinated by an imidazole N atom, the aniline N atom, and two chlorido ligands. The packing features N-H⋯O, N-H⋯Cl, C-H⋯Cl hydrogen bonding.
In the title mol-ecule, C28H25Cl2N3O3S, the heterocyclic portion of the tetra-hydro-iso-quinoline unit is planar while the cyclo-hexene ring adopts a twist-boat conformation. The two 4-chloro-phenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side and form an intra-molecular O-H⋯O hydrogen bond. The crystal packing consists of layers parallel to the bc plane. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (37.3%), Cl⋯H/H⋯Cl (17.6%), O⋯H/H⋯O (11.1%), C⋯H/H⋯C (10.9%) and N⋯H/H⋯N (9.7%) inter-actions.The solid-state structures of the synthetic psychedelic 5-meth-oxy-N,N-di-n-propyl-tryptamine (5-MeO-DPT) systematic name N-[2-(5-meth-oxy-1H-indol-3-yl)eth-yl]-N-propyl-propan-1-amine, C17H25N2O, and its fumarate salt, bis-(5-meth-oxy-N,N-di-n-propyl-tryptammonium) fumarate (systematic name bis-N-[2-(5-meth-oxy-1H-indol-3-yl)eth-yl]-N-propyl-propan-1-aminium but-2-ene-dio-ate), 2C17H25N2O+·C4H2O4 2-, are reported. The freebase has a single tryptamine mol-ecule in the asymmetric unit. The mol-ecules are linked together by N-H⋯N hydrogen bonds in zigzag chains along the [010] direction. The fumarate salt has a single tryptammonium cation and half of a fumarate dianion in the asymmetric unit. The tryptammonium and fumarate ions are held together in one-dimensional chains by a series of N-H⋯O hydrogen bonds. https://www.selleckchem.com/products/tng260.html These chains are combinations of R 4 4(22) rings, and C 2 2(14) and C 4 4(28) parallel chains along [001].In the mol-ecular structure of the title compound, C16H13Cl2N5, the 1,4-di-hydro-pyridine ring of the 1,3,4,8-tetra-hydro-2H-pyrido[1,2-a]pyrimidine ring system adopts a screw-boat conformation, while the 1,3-diazinane ring is puckered. In the crystal, inter-molecular N-H⋯N and C-H⋯N hydrogen bonds form mol-ecular sheets parallel to the (110) and (10) planes, crossing each other. Adjacent mol-ecules are further linked by C-H⋯π inter-actions, which form zigzag chains propagating parallel to [100]. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from N⋯H/H⋯N (28.4%), H⋯H (24.5%), C⋯H/H⋯C (21.4%) and Cl⋯H/H⋯Cl (16.1%) contacts.In the title compound, C16H15N5, the 1,4-di-hydro-pyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N-H⋯N hydrogen bonds generate centrosymmetric dimers featuring R 2 2(12) motifs and C-H⋯N contacts connect these dimers to form double layers lying parallel to (001). Weak C-H⋯π and N-H⋯π inter-actions help to consolidate the double layers and van der Waals inter-actions occur between layers. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H⋯H (38.5%), N⋯H/H⋯N (33.3%) and C⋯H/H⋯C (27.3%) contacts.Crystal structures are reported for three amides containing N-benzo[d]thia-zole substituents. In N-(benzo[d]thia-zol-6-yl)-3-bromo-benzamide, C14H9BrN2OS, where the two ring systems are nearly parallel to one another [dihedral angle = 5.8 (2)°], the mol-ecules are linked by N-H⋯O and C-H⋯N hydrogen bonds to form ribbons of R 3 3(19) rings, which are linked into sheets by short Br⋯Br inter-actions [3.5812 (6) Å]. N-(6-Meth-oxy-benzo[d]thia-zol-2-yl)-2-nitro-benzamide, C15H11N3O4S, crystallizes with Z' = 2 in space group Pna21 the dihedral angles between the ring systems [46.43 (15) and 66.35 (13)°] are significantly different in the independent mol-ecules and a combination of two N-H⋯N and five C-H⋯O hydrogen bonds links the mol-ecules into a three-dimensional network. The mol-ecules of 5-cyclo-propyl-N-(6-meth-oxy-ben-zo[d]thia-zol-2-yl)-isoxazole-3-carboxamide, C15H13N3O3S, exhibit two forms of disorder, in the meth-oxy group and in the cyclo-propyl-isoxazole unit; symmetry-related pairs of mol-ecules are linked into dimers by pairwise N-H⋯N hydrogen bonds. Comparisons are made with the structures of some related compounds.The crystal structure of dilithium potassium citrate monohydrate, Li+·2K+·C6H5O7 3-·H2O or LiK2C6H5O7·H2O, has been solved by direct methods and refined against laboratory X-ray powder diffraction data, and optimized using density functional techniques. The complete citrate trianion is generated by a crystallographic mirror plane, with two C and three O atoms lying on the reflecting plane, and chelates to three different K cations. The KO8 and LiO4 coordination polyhedra share edges and corners to form layers lying parallel to the ac plane. An intra-molecular O-H⋯O hydrogen bond occurs between the hydroxyl group and the central carboxyl-ate group of the citrate anion as well as a charge-assisted inter-molecular O-H⋯O link between the water mol-ecule and the terminal carboxyl-ate group. There is also a weak C-H⋯O hydrogen bond.The unit cell of the title compound, [FeII(NCS)2(C29H32N8O2)], consists of eight charge-neutral complex mol-ecules. In the complex mol-ecule, the tetra-dentate ligand N 1,N 3-bis-[1-(4-meth-oxy-benz-yl)-1H-1,2,3-triazol-4-yl]methyl-ene-2,2-di-methyl-propane-1,3-di-amine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thio-cyanate anions, coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring mol-ecules are linked through weak C⋯C, C⋯N and C⋯S inter-actions into a one-dimensional chain running parallel to [010]. The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H (37.5%), H⋯C/C⋯H (24.7%), H⋯S/S⋯H (15.7%) and H⋯N/N⋯H (11.7%). The average Fe-N bond distance is 2.167 Å, indicating the high-spin state of the FeII ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements.The title compound, [ZnCl2(C13H11N3)]·C3H7NO, crystallized in the monoclinic crystal system in space group P21/n. The asymmetric unit contains one neutral complex mol-ecule, which consists of a zinc ion, a bidentate ligand, and two chlorido ligands with di-methyl-formamide monosolvate. The ligand has two moieties, a benzimidazole and an aniline group. The benzimidazole and aniline planes are not coplanar, subtending a dihedral angle of 18.24 (8)°. The Zn(II) ion shows distorted tetra-hedral geometry, being coordinated by an imidazole N atom, the aniline N atom, and two chlorido ligands. The packing features N-H⋯O, N-H⋯Cl, C-H⋯Cl hydrogen bonding.
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