RESUMO
The title compound, C20H20N4O3, is constructed about a tri-substituted 1,2,3-triazole ring, with the substituent at one C atom flanked by the C and N atoms being a substituted amide group, and with the adjacent C and N atoms bearing phenyl and benzyl groups, respectively; the dihedral angle between the pendant phenyl rings is 81.17â (12)°, indicative of an almost orthogonal disposition. In the crystal, pairwise amide-N-Hâ¯O(carbon-yl) hydrogen bonds lead to a centrosymmetric dimer incorporating methyl-ene-C-Hâ¯π(benzene) inter-actions. The dimers are linked into a supra-molecular layer in the ab plane via methyl-ene-C-Hâ¯N(azo) and benzene-C-Hâ¯O(amide) inter-actions; the layers stack along the c-axis direction without directional inter-actions between them. The above-mentioned inter-molecular contacts are apparent in the analysis of the calculated Hirshfeld surface, which also provides evidence for short inter-layer Hâ¯C contacts with a significant dispersion energy contribution.
RESUMO
The title compound, C23H24N2O9, is a tetra-substituted pyrrolidine derivative with a twisted conformation, with the twist evident in the C-C bond bearing the adjacent acet-yloxy substituents. These are flanked on one side by a C-bound 4-meth-oxy-phen-yl group and on the other by a methyl-ene group. The almost sp 2-N atom [sum of angles = 357°] bears a 4-nitro-benzyl-oxycarbonyl substituent. In the crystal, ring-methyl-ene-C-Hâ¯O(acet-yloxy-carbon-yl) and methyl-ene-C-Hâ¯O(carbon-yl) inter-actions lead to supra-molecular layers lying parallel to (01); the layers stack without directional inter-actions between them. The analysis of the calculated Hirshfeld surfaces indicates the combined importance of Hâ¯H (42.3%), Hâ¯O/Oâ¯H (37.3%) and Hâ¯C/Câ¯H (14.9%) surface contacts. Further, the inter-action energies, largely dominated by the dispersive term, point to the stabilizing influence of Hâ¯H and Oâ¯O contacts in the inter-layer region.
RESUMO
The title compound, C13H19NO8, is based on a tetra-substituted pyrrolidine ring, which has a twisted conformation about the central C-C bond; the Cm-Ca-Ca-Cme torsion angle is 38.26â (15)° [m = methyl-carboxyl-ate, a = acet-yloxy and me = methyl-ene]. While the N-bound ethyl-carboxyl-ate group occupies an equatorial position, the remaining substituents occupy axial positions. In the crystal, supra-molecular double-layers are formed by weak methyl- and methyl-ene-C-Hâ¯O(carbon-yl) inter-actions involving all four carbonyl-O atoms. The two-dimensional arrays stack along the c axis without directional inter-actions between them. The Hirshfeld surface is dominated by Hâ¯H (55.7%) and Hâ¯C/Câ¯H (37.0%) contacts; Hâ¯H contacts are noted in the inter-double-layer region. The inter-action energy calculations point to the importance of the dispersion energy term in the stabilization of the crystal.
RESUMO
The title pyrrolidine compound, C18H23NO7, is a tetra-substituted species in which the five-membered ring has a twisted conformation with the twist occurring in the C-C bond bearing the adjacent acet-yloxy substituents; the Cm-Ca-Ca-Cp torsion angle is -40.76â (18)° [m = methyl-ene, a = acet-yloxy and p = phen-yl]. The N atom, which is sp 2-hybridized [sum of bond angles = 359.4°], bears an ethyl-carboxyl-ate substitutent and is connected to a methyl-ene-C atom on one side and a carbon atom bearing a 4-meth-oxy-phenyl group on the other side. Minor disorder is noted in the ethyl-carboxyl-ate substituent as well as in one of the acet-yloxy groups; the major components of the disorder have site occupancies of 0.729â (9) and 0.62â (3), respectively. The most notable feature of the mol-ecular packing is the formation of helical, supra-molecular chains aligned along the b-axis direction whereby the carbonyl-O atom not involved in a disordered residue accepts C-Hâ¯O inter-actions from methyl-ene-H and two-C atom separated methine-H atoms to form a six-membered {â¯HCCCHâ¯O} synthon.
RESUMO
The title compound, C15H13BrO2S, comprises three different substituents bound to a central (and chiral) methine-C atom, i.e. (4-bromo-phen-yl)sulfanyl, benzaldehyde and meth-oxy residues: crystal symmetry generates a racemic mixture. A twist in the mol-ecule is evident about the methine-C-C(carbon-yl) bond as evidenced by the O-C-C-O torsion angle of -20.8â (7)°. The dihedral angle between the bromo-benzene and phenyl rings is 43.2â (2)°, with the former disposed to lie over the oxygen atoms. The most prominent feature of the packing is the formation of helical supra-molecular chains as a result of methyl- and methine-C-Hâ¯O(carbon-yl) inter-actions. The chains assemble into a three-dimensional architecture without directional inter-actions between them. The nature of the weak points of contacts has been probed by a combination of Hirshfeld surface analysis, non-covalent inter-action plots and inter-action energy calculations. These point to the importance of weaker Hâ¯H and C-Hâ¯C inter-actions in the consolidation of the structure.
RESUMO
The asymmetric unit of the centrosymmetric title salt solvate, 2C17H17F6N2O+· C4H4O4 2-·CH3CH2OH, (systematic name: 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium butane-dioate ethanol monosolvate) comprises two independent cations, with almost superimposable conformations and each approximating the shape of the letter L, a butane-dioate dianion with an all-trans conformation and an ethanol solvent mol-ecule. In the crystal, supra-molecular chains along the a-axis direction are sustained by charge-assisted hy-droxy-O-Hâ¯O(carboxyl-ate) and ammonium-N-Hâ¯O(carboxyl-ate) hydrogen bonds. These are connected into a layer via C-Fâ¯π(pyrid-yl) contacts and π-π stacking inter-actions between quinolinyl-C6 and -NC5 rings of the independent cations of the asymmetric unit [inter-centroid separations = 3.6784â (17) and 3.6866â (17)â Å]. Layers stack along the c-axis direction with no directional inter-actions between them. The analysis of the calculated Hirshfeld surface reveals the significance of the fluorine atoms in surface contacts. Thus, by far the greatest contribution to the surface contacts, i.e. 41.2%, are of the type Fâ¯H/Hâ¯F and many of these occur in the inter-layer region. However, these contacts occur at separations beyond the sum of the van der Waals radii for these atoms. It is noted that Hâ¯H contacts contribute 29.8% to the overall surface, with smaller contributions from Oâ¯H/Hâ¯O (14.0%) and Fâ¯F (5.7%) contacts.
RESUMO
The di-substituted acetyl-ene residue in the title compound, C11H11NO3, is capped at either end by di-methyl-hydroxy and 4-nitro-benzene groups; the nitro substituent is close to co-planar with the ring to which it is attached [dihedral angle = 9.4â (3)°]. The most prominent feature of the mol-ecular packing is the formation, via hy-droxy-O-Hâ¯O(hy-droxy) hydrogen bonds, of hexa-meric clusters about a site of symmetry . The aggregates are sustained by 12-membered {â¯OH}6 synthons and have the shape of a flattened chair. The clusters are connected into a three-dimensional architecture by benzene-C-Hâ¯O(nitro) inter-actions, involving both nitro-O atoms. The aforementioned inter-actions are readily identified in the calculated Hirshfeld surface. Computational chemistry indicates there is a significant energy, primarily electrostatic in nature, associated with the hy-droxy-O-Hâ¯O(hy-droxy) hydrogen bonds. Dispersion forces are more important in the other identified but, weaker inter-molecular contacts.
RESUMO
The asymmetric unit of the centrosymmetric title salt, C17H17F6N2O+·C2Cl3O2 -, comprises a single ion-pair. The hy-droxy-O and ammonium-N atoms lie to the same side of the cation, a disposition maintained by a charge-assisted ammonium-N-Hâ¯O(hy-droxy) hydrogen bond [the Oh-Cm-Cm-Na (h = hy-droxy, m = methine, a = ammonium) torsion angle is 58.90â (19)°]. The piperidin-1-ium group is approximately perpendicular to the quinolinyl residue [Cq-Cm-Cm-Na (q = quinolin-yl) is -178.90â (15)°] so that the cation, to a first approximation, has the shape of the letter L. The most prominent feature of the supra-molecular association in the crystal is the formation of chains along the a-axis direction, being stabilized by charge-assisted hydrogen-bonds. Thus, ammonium-N+-Hâ¯O-(carboxyl-ate) hydrogen bonds are formed whereby two ammonium cations bridge a pair of carboxyl-ate-O atoms, leading to eight-membered {â¯Oâ¯HNH}2 synthons. The resulting four-ion aggregates are linked into the supra-molecular chain via charge-assisted hydroxyl-O-Hâ¯O-(carboxyl-ate) hydrogen bonds. The connections between the chains, leading to a three-dimensional architecture, are of the type C-Xâ¯π, for X = Cl and F. The analysis of the calculated Hirshfeld surface points to the importance of Xâ¯H contacts to the surface (X = F, 25.4% and X = Cl, 19.7%) along with a significant contribution from Oâ¯H hydrogen-bonds (10.2%). Conversely, Hâ¯H contacts, at 12.4%, make a relatively small contribution to the surface.
RESUMO
The title compound, C12H10N4O, comprises a central 1,2,3-triazole ring (r.m.s. deviation = 0.0030â Å) flanked by N-bound 4-cyano-phenyl and C-bound acetyl groups, which make dihedral angles of 54.64â (5) and 6.8â (3)° with the five-membered ring, indicating a twisted mol-ecule. In the crystal, the three-dimensional architecture is sustained by carbonyl-C=Oâ¯π(triazo-yl), cyano-C≡Nâ¯π(triazo-yl) (these inter-actions are shown to be attractive based on non-covalent inter-action plots) and π-π stacking inter-actions [inter-centroid separation = 3.9242â (9)â Å]. An analysis of the Hirshfeld surface shows the important contributions made by Hâ¯H (35.9%) and Nâ¯H (26.2%) contacts to the overall surface, as well as notable contributions by Oâ¯H (9.9%), Câ¯H (8.7%), Câ¯C (7.3%) and Câ¯N (7.2%) contacts.
RESUMO
In the racemic title mol-ecular salt, C17H17F6N2O+·C2ClF2O3- (systematic name: 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium chloro-difluoro-acetate), the cation, which is protonated at the piperidine N atom, has the shape of the letter, L, with the piperidin-1-ium group being approximately orthogonal to the quinolinyl residue [the Cq-Cm-Cm-Na (q = quinolinyl; m = methine; a = ammonium) torsion angle is 177.79â (18)°]. An intra-molecular, charge-assisted ammonium-N-Hâ¯O(hydrox-yl) hydrogen bond ensures the hy-droxy-O and ammonium-N atoms lie to the same side of the mol-ecule [Oh-Cm-Cm-Na (h = hydrox-yl) = -59.7â (2)°]. In the crystal, charge-assisted hydroxyl-O-Hâ¯O-(carboxyl-ate) and ammonium-N+-Hâ¯O-(carboxyl-ate) hydrogen bonds generate a supra-molecular chain along [010]; the chain is consolidated by C-Hâ¯O inter-actions. Links between chains to form supra-molecular layers are of the type C-Clâ¯π(quinolinyl-C6) and the layers thus formed stack along the a-axis direction without directional inter-actions between them. The analysis of the calculated Hirshfeld surface points to the dominance of Fâ¯H contacts to the surface (40.8%) with significant contributions from Fâ¯F (10.5%) and Câ¯F (7.0%) contacts.