2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24-tetra­aza­penta­cyclo­[24.2.1.112,15.04,9.018,23]triaconta-5,7,9(4),10,12,14,16,18,20,22,26,28-dodeca­ene chloro­form disolvate

The macrocycle of the title compound, C36H24N4O3S·2CHCl3, contains a rigid framework with the nitro­gen and oxygen heteroatoms pointing in towards the center of the macrocyclic cavity. The macrocycle is essentially planar (r.m.s. deviation = 0.027 Å) except for the thio­phene ring. The dihedral angle between the thio­phene ring plane and the mean plane of the central macrocyclic core including all atoms except sulfur is 21.6 (1)°. Four intra­molecular hydrogen bonds occur: two are between the amide hydrogen atoms and the Schiff base nitro­gen atoms, while the others are between the amide hydrogen atoms and the sulfur atom of the thio­phene. The two solvate chloro­form mol­ecules are bound to the carbonyl oxygen atoms of the ligand by weak C—H⋯O hydrogen bonding. In addition, the structure reveals inter­molecular Cl⋯Cl close contacts [3.308 (2), 3.404 (2) and 3.280 (2) Å] between the chloro­form solvate mol­ecules. In the crystal, the macrocycles form layers parallel to (101), with an inter­layer distance of 3.362 (3) Å. This short distance is determined by the stacking inter­actions between the amide carbonyl and imine fragments of neighboring ligands

N,N′-Bis(2-amino­phen­yl)-3,4-diphenyl­thio­phene-2,5-dicarboxamide acetonitrile solvate

In the title solvate, C30H24N4O2S·CH3CN, the substituted thiophene possesses approximate Cs(m) intrinsic symmetry, with the mirror plane passing through the S atom and the mid-point of the (Ph)C—C(Ph) bond. Despite the main backbone of the mol­ecule being a long chain of conjugated bonds, it adopts a non-planar conformation due to the presence of various intra- and inter­molecular hydrogen bonds. The hydrogen bonds result in twist configurations for both the amido and amino­phenyl fragments relative to the central thio­phene ring. There are two intra­molecular Namine—H⋯O hydrogen bonds within the thio­phene-2,5-dicarboxamide mol­ecule that form seven-membered rings. In the crystal, the thio­phene-2,5-dicarboxamide mol­ecules form inversion dimers by four amide–amine N—H⋯N hydrogen bonds. The dimers are further linked into layers propagating in (100) both directly (via Namine—H⋯O hydrogen bonds) and through the acetonitrile solvate mol­ecules (via amine–cyano N—H⋯N and CMe—H⋯O inter­actions)

rac-Ethyl 6-hy­droxy-6-methyl-3-oxo-4-phenyl-1,3,4,5,6,7-hexa­hydro­benzo[c][1,2]oxazole-5-carboxyl­ate

In the title compound, C17H19NO5, the cyclo­hexene ring is in a half-chair conformation and the isoxazole ring in an envelope conformation with the N atom as the flap. The C atoms in the 4- and 6-positions are of the same absolute configuration, whereas the C atom in the 5-position is of the opposite configuration, i.e. (4S*,5R*,6S*). The methyl fragment of the eth­oxy­carbonyl group at position 5 is disordered over two sets of sites in a 0.60:0.40 ratio. The crystal packing displays inter­molecular N—H⋯O and O—H⋯O hydrogen bonds

rac-5-Acetyl-6-hy­droxy-3,6-dimethyl-4-phenyl-2H-4,5,6,7-tetra­hydro­indazol-1-ium chloride

The structure of the title compound, C17H21N2O2 +·Cl−, is of inter­est with respect to its biological activity. The title compound comprises an organic cation and a chloride anion in the asymmetric unit. The positive charge is localized in a pyrazole moiety forming a pyrazolium cation. The structure displays inter­molecular O—H⋯Cl and N—H⋯Cl hydrogen bonding

1,4-Bis[2-(prop-1-en­yl)phen­oxy]butane

The mol­ecule of the title compound, C22H26O2, exhibits Ci mol­ecular symmetry with a crystallographic inversion centre at the mid-point of the central C—C bond. A kink in the mol­ecule is defined by the torsion angle of 66.7 (2)° about this central bond of the alkyl bridge

Crystal structure and Hirshfeld surface analysis of 1, 3-bis {2, 2-dichloro-1-[(E)-phenyldiazenyl] ethenyl} benzene

TARAMAWOSWOS:000683699700011TARAMAPUBMEDTARAMASCOPUSIn the molecule of the title compound, C22H14Cl4N4, the central benzene ring makes dihedral angles of 77.03 (9) and 81.42 (9)° with the two approximately planar 2,2-dichloro-1-[(E)-phenyldiazenyl]vinyl groups. In the crystal, molecules are linked by C—H⋯π, C—Cl⋯π, Cl⋯Cl and Cl⋯H interactions, forming a three-dimensional network. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (30.4%), C⋯H/H⋯C (20.4%), Cl⋯H/H⋯Cl (19.4%), Cl⋯Cl (7.8%) and Cl⋯C/C⋯Cl (7.3%) interactions

rac-Ethyl 2-hydroxy-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,5,6,7,8-hexahydro-2H-chromene-3-carboxylate

The title molecule, C21H25NO7, has four stereogenic centres and crystallized as a racemate. It consists of enantiomeric pairs with the relative configuration rac-(1R*,2S*,3R*). The cyclohexenone ring adopts an envelope conformation; the dimethyl-substituted C atom lies 0.640 (1) Å out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.016 Å). The oxacyclohexene ring adopts a half-chair conformation, the hydroxy- and carboxyl-substituted C atoms lying −0.336 (1) and 0.419 (1) Å, respectively, out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.002 Å). In the crystal, O—H...O hydrogen bonds link the molecules into a chain along the c-axis direction

rac-1-[6-Hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone

The title compound, C18H22N2O3, represents a (4S,5R,6S)-stereoisomer, crystallizing as a racemate in a centrosymmetric space group. The six-membered aliphatic ring adopts a half-chair conformation, with the hydroxy- and acetyl-substituted C atoms deviating by 0.458 (2) and −0.366 (2) Å, respectively, from the plane defined by other four ring atoms. The pyrazole ring is essentially planar [r.m.s deviation = 0.004 (2) Å]. In the crystal, the molecules are linked into chains along the b axis by N—H...N hydrogen bonds. The chains are linked by O—H...N hydrogen bonds into layers parallel to the bc plane

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-methylphenyl)ethenyl]-2- (4-methoxyphenyl)diazene

TARAMAWOSWOS:000695318000023TARAMAPUBMEDTARAMASCOPUSThe asymmetric unit of the title compound, C16H14Cl2N2O, comprises two similar molecules, A and B, in which the dihedral angles between the two aromatic rings are 70.1 (3) and 73.2 (2) , respectively. The crystal structure features short C—H Cl and C—H O contacts and C—H and van der Waals interactions. The title compound was refined as a two-component nonmerohedral twin, BASF 0.1076 (5). The Hirshfeld surface analysis and twodimensional fingerprint plots show that H H (38.2% for molecule A; 36.0% for molecule B), Cl H/H Cl (24.6% for molecule A; 26.7% for molecule B) and C H/H C (20.0% for molecule A; 20.2% for molecule B) interactions are the most important contributors to the crystal packing

Crystal structure and Hirshfeld surface analysis of (3Z)-7-meth­­oxy-3-(2-phenyl­hydrazinyl­­idene)-1-benzo­furan-2(3H)-one

TARAMAWOSWOS:000695318000012TARAMAPUBMEDTARAMASCOPUSIn the title compound, C15H12N2O3, pairs of mol­ecules are linked into dimers by N—H⋯O hydrogen bonds, forming an R22(12) ring motif, with the dimers stacked along the a axis. These dimers are connected through π–π stacking inter­actions between the centroids of the benzene and furan rings of their 2,3-di­hydro-1-benzo­furan ring systems. Furthermore, there exists a C—H⋯π inter­action that consolidates the crystal packing. A Hirshfeld surface analysis indicates that the most important contacts are H⋯H (40.7%), O⋯H/H⋯O (24.7%), C⋯H/H⋯C (16.1%) and C⋯C (8.8%)