RESUMEN
The title complex, [Zn(C2H8N2)3][ZnCl4], exists as discrete ions. The [Zn(C2H8N2)3]2+ cation exhibits a distorted octa-hedral shape. In the [ZnCl4]2- anion, the ZnII atom is in an almost regular tetra-hedral environment. The crystal packing is consolidated by N-Hâ¯Cl and C-Hâ¯Cl hydrogen bonds.
RESUMEN
The asymmetric unit of the title compound, C15H15NO2, contains two independent mol-ecules (A and B). The di-methyl-phenyl ring, the phenyl ring and the central carbamate N-C(=O)-O group are not coplanar. In mol-ecule A, the di-methyl-phenyl and phenyl rings are inclined to the carbamate group mean plane by 27.71â (13) and 71.70â (4)°, respectively, and to one another by 84.53â (13)°. The corresponding dihedral angles in mol-ecule B are 34.33â (11), 66.32â (13) and 85.48â (12)°, respectively. In the crystal, the A and B mol-ecules are arranged alternately linked through N-Hâ¯O(carbon-yl) hydrogen bonds, forming -A-B-A-B- chains, which extend along [100]. Within the chains and linking neighbouring chains there are C-Hâ¯π inter-actions present, forming columns along the a-axis direction. The columns are linked by offset π-π stacking inter-actions, forming a three-dimensional network [shortest centroid-centroid distance = 3.606â (1)â Å].
RESUMEN
The title compounds, C19H16ClNO5, (I), and C19H15Cl2NO5, (II), both crystallize in the monoclinic space group P21/n. They differ essentially in the orientation of the methyl acetate group, with the C=O bond directed towards the NO2 group in (I) but away from it in (II). In compound (I), the mean plane of the methyl acrylate unit is planar, with a maximum deviation of 0.0044â (2)â Å for the methyl C atom, while in (II) this deviation is 0.0147â Å. The inter-planar angles between the two aromatic rings are 74.87â (9) and 75.65â (2)° for compounds (I) and (II), respectively. In both compounds, the methyl acrylate and nitro-vinyl groups each adopt an E conformation about the C=C bond. In the crystal of (I), mol-ecules are linked by C-Hâ¯O hydrogen bonds forming chains along the b axis. The chains are linked via C-Hâ¯Cl hydrogen bonds, forming sheets parallel to the ab plane. The sheets are linked via C-Hâ¯π inter-actions, forming a three-dimensional structure. In the crystal of (II), mol-ecules are linked by pairs of C-Hâ¯O hydrogen bonds, forming inversion dimers with an R 2 (2)(30) ring motif. The dimers are linked via C-Hâ¯O hydrogen bonds, forming sheets parallel to the ac plane and enclosing R 4 (4)(28) ring motifs. The sheets are linked via parallel slipped π-π inter-actions (inter-centroid distances are both ca 3.86â Å), forming a three-dimensional structure.
RESUMEN
The asymmetric unit of the title compound, C16H22N2O2S, contains two crystallographically independent mol-ecules (A and B). In mol-ecule A, the cyclo-hexane ring is disordered over two orientations [occupancy ratio 0.841â (10):0.159â (10)]. In each mol-ecule, the central carbonyl thio-urea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034â Å in mol-ecule A and 0.094â Å in mol-ecule B). In both mol-ecules, the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring makes dihedral angles of 35.8â (4) (mol-ecule A) and 20.7â (3)° (mol-ecule B) with that of the benzene ring. Each mol-ecule features an intra-molecular N-Hâ¯O hydrogen bond, which closes an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of weak N-Hâ¯S inter-actions, forming inversion dimers with an R 2 (2)(8) ring motif for both mol-ecules. The crystal structure also features weak C-Hâ¯π ring inter-actions.
RESUMEN
In the title compound, C22H14ClN3O2, the indole unit is essentially coplanar, with a maximum deviation of 0.035â Å for the C atom bearing the methyl group. The central pyridine ring is inclined to the indole ring system by 43.7â (1)°. The dihedral angle between the phenyl ring and the indole ring system is 15.7â (2)°, while that between the phenyl ring and the central pyridine ring is 46.3â (1)°. The mol-ecular structure is stabilized by an intra-molecular O-Hâ¯O hydrogen bonding, forming an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of N-Hâ¯N hydrogen bonds, forming inversion dimers with an R 2 (2)(16) ring motif. The crystal structure also features C-Hâ¯π and π-π inter-actions [centroid-centroid separation = 3.688â (1)â Å].
RESUMEN
In the title compound, C14H13N3O4, the pyran ring adopts an envelope conformation with the methine C atom as the flap. The dihedral angle between the benzene and hydro-pyridine rings is 29.33â (3)°. The methyl-amine C atom deviates from the plane of its attached ring by 0.380â (5)â Å and an intra-molecular N-Hâ¯O hydrogen bond closes an S(6) ring. In the crystal, weak C-Hâ¯O hydrogen bonds and aromatic π-π stacking inter-actions [centroid-centroid distances vary from 3.6529â (10) to 3.6872â (10)â Å] link the mol-ecules, generating a three-dimensional network.
RESUMEN
In the title compound, C14H9ClN2O3, the fused pyridine and isoxazole rings are approximately planar, making a dihedral angle of 1.14â (16)°. The mol-ecule is twisted with the benzene ring and the mean plane through the fused pyridine-isoxazole ring system being inclined to one another by 47.03â (13)°. There is an intra-molecular O-Hâ¯O hydrogen bond forming an S(6) ring motif. In the crystal, mol-ecules are linked by C-Hâ¯N hydrogen bonds, forming chains propagating along [001]. The chains are linked by slipped parallel π-π inter-actions, involving inversion-related benzene rings, forming slabs lying parallel to the bc plane {inter-centroid distance = 3.770â (2)â Å].
RESUMEN
In the title compound, C31H22N4O4, the pyrrolidine ring adopts a twist conformation on the N-CH2 bond. The indolin-2-one and the 1H-indole rings are nearly planar (r.m.s. deviations = 0.06 and 0.011â Å, respectively) and are inclined to one another by 34.19â (9)°. The chromene ring system is also nearly planar (r.m.s. deviation = 0.029â Å). It is almost normal to the 1H-indole ring system, with a dihedral angle of 88.71â (8)°, and is inclined to the indolin-2-one ring system by 72.76â (8)°. In the crystal, mol-ecules are linked via N-Hâ¯O hydrogen bonds, forming slabs parallel to (10-1). The slabs are linked by C-Hâ¯O hydrogen bonds, forming a three-dimensional structure.
RESUMEN
In the title compound, C19H18FNO3S, the five-membered oxazolidine ring adopts an envelope conformation with the methine C atom of the fused bond as the flap. Its mean plane is oriented at a dihedral angle of 50.38â (1)° with respect to the fluoro-phenyl ring. The six-membered thio-pyran ring has a half-chair conformation and its mean plane is almost coplanar with the fused benzene ring, making a dihedral angle of 4.94â (10)°. The two aromatic rings are inclined to one another by 85.96â (11)°, and the mean planes of the oxazolidine and thio-pyran rings are inclined to one another by 57.64â (12)°. In the crystal, mol-ecules are linked by C-Hâ¯π inter-actions, forming a three-dimensional structure.
RESUMEN
In the title compound, C22H23NO2S, the inner pyrrolidine ring (A) adopts an envelope conformation with the methine C atom opposite the fused C-N bond as the flap. The thio-pyran ring (C) has a half-chair conformation and its mean plane is inclined to the fused benzene ring by 1.74â (11)°, and by 60.52â (11)° to the mean plane of pyrrolidine ring A. In the outer pyrrolidine ring (B), the C atom opposite the fused C-N bond is disordered [site-occupancy ratio = 0.427â (13):0.573â (13)] and both rings have envelope conformations, with the disordered C atom as the flap. The planes of the phenyl ring and the benzene ring of the thio-chromane unit are inclined to one another by 65.52â (14)°. In the crystal, mol-ecules are linked by a pair of C-Hâ¯O hydrogen bonds forming inversion dimers.
RESUMEN
In the title binaphthyl compound, C34H24Cl2O2, the dihedral angle between the two naphthyl ring systems (r.m.s. deviations = 0.016 and 0.035â Å) is 76.33â (8)°. The chloro-phenyl rings make dihedral angles of 58.15â (12) and 76.21â (13)° with the naphthyl ring to which they are linked. The dihedral angle between the planes of the two chloro-phenyl rings is 27.66â (16)°. In the crystal, C-Hâ¯O hydrogen bonds link mol-ecules into chains propagating along [1-10]. The chains are linked by C-Hâ¯π inter-actions, forming a three-dimensional framework.
RESUMEN
In the title compound, C23H16N2O7, the mean planes of the two chromene units (r.m.s. deviations = 0.031 and 0.064â Å) are almost normal to one another with a dihedral angle of 85.59â (6)°. The central six-membered pyran ring has a distorted envelope conformation, with the methine C atom at the flap. There is an intra-molecular N-Hâ¯O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked by pairs of N-Hâ¯O hydrogen bonds, forming inversion dimers with an R 2 (2)(12) ring motif. The dimers are linked by pairs of C-Hâ¯O hydrogen bonds, enclosing R 2 (2)(6) ring motifs, forming zigzag chains along [001]. The chains are linked by a second pair of C-Hâ¯O hydrogen bonds, forming slabs parallel to (110). Within the slabs there are C-Hâ¯π inter-actions present. A region of disordered electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015 â¸). Acta Cryst. C71, 9-18] following unsuccessful attempts to model it as plausible solvent mol-ecule(s). The given chemical formula and other crystal data do not take into account the unknown solvent mol-ecule(s).
RESUMEN
In the title compound, C22H13BrN2O7·CHCl3, the pyran ring adopts a shallow sofa conformation with the C atom bearing the bromo-chromene system as the flap [deviation = 0.291â (3)â Å]. The dihedral angle between the pyran fused-ring system (all atoms; r.m.s. deviation = 0.032â Å) and the bromo-chromene ring system (r.m.s. deviation = 0.027â Å) is 87.56â (9)°. An intra-molecular N-Hâ¯O hydrogen bond closes an S(6) ring. The Cl atoms of the solvent mol-ecule are disordered over two sets of sites in a 0.515â (6):0.485â (6) ratio. In the crystal, inversion dimers linked by pairs of N-Hâ¯O hydrogen bonds generate R 2 (2)(12) loops. The packing also features C-Hâ¯O and very weak π-π [centroid-centroid separation = 3.960â (2)â Å] inter-actions, which link the dimers into a three-dimensional network.
RESUMEN
In the title compound, C21H17N3O2, the 2-hy-droxy-5-methyl-phenyl ring and the phenyl ring are inclined to the mean plane of the pyrazolo-pyridine moiety (r.m.s. deviation = 0.013â Å) by 52.89â (9) and 19.63â (8)°, respectively, and to each other by 42.83â (11)°. In the mol-ecule, there are intra-molecular O-Hâ¯O and C-Hâ¯N hydrogen bonds, both enclosing an S(6) ring motif. In the crystal, mol-ecules stack along the c-axis direction, forming columns within which there are a number of π-π inter-actions [the inter-centroid distances vary from 3.5278â (10) to 3.8625â (10)â Å]. The columns are linked by C-Hâ¯π inter-actions, forming slabs parallel to (100).
RESUMEN
The title compound, C18H20N2OS, displays whole-mol-ecule disorder over two adjacent sets of sites with an occupancy ratio of 0.630â (11):0.370â (11). In each disorder component, the cyclo-hexyl ring shows a chair conformation with the exocyclic C-C bond in an equatorial orientation. The dihedral angles between the cyclo-hexyl ring (all atoms) and the naphthyl ring system are 36.9â (6) for the major component and 20.7â (12)° for the minor component. Each component features an intra-molecular N-Hâ¯O hydrogen bond, which closes an S(5) ring. In the crystal, inversion dimers linked by pairs of N-Hâ¯S hydrogen bonds generate R (2) 2(8) loops for both components. Aromatic π-π stacking inter-actions [shortest centroid-centroid separation = 3.593â (9)â Å] and a C-Hâ¯π inter-action are also observed.
RESUMEN
In the title compound, C18H14N2O2, the six-membered oxazine ring adopts a half-chair conformation and its mean plane makes a dihedral angle of 83.23â (7)° with the pyrrolidine ring of the indoline ring system. In the crystal, mol-ecules are linked via N-Hâ¯O hydrogen bonds, forming chains along [100]. The chains are linked by C-Hâ¯π inter-actions, forming slabs parallel to (001).
RESUMEN
In the title compound, C23H14Cl4N2O7, the pyran ring has an envelope conformation with the methine C atom as the flap. The chromene rings are almost planar (r.m.s. deviations of 0.027 and 0.018â Å) and their mean planes are inclined to one another by 85.61â (10)°. The mean planes of the pyran ring and the chromene ring fused to it are inclined to one another by 7.41â (13)°. The mol-ecular structure is stabilized by an intra-molecular N-Hâ¯O hydrogen bond, generating an S(6) ring motif. In the crystal, mol-ecules are linked by pairs of N-Hâ¯O hydrogen bonds, forming inversion dimers with an R (2) 2(12) ring motif. The dimers are linked by pairs of C-Hâ¯O hydrogen bonds, enclosing R (2) 2(18) ring motifs, forming chains along [010]. Within the chains there are C-Hâ¯π inter-actions. The chains are linked via slipped parallel π-π inter-actions, forming a three-dimensional structure [the shortest inter-centroid distance is 3.7229â (19)â Å].
RESUMEN
In the title compound, C20H14BrN3O3, the benzene ring makes dihedral angles of 71.30â (11) and 68.95â (14)° with the naphthalene ring system and the triazole ring, respectively. The latter two ring systems are coplanar, with a dihedral angle of 2.92â (12)°. The O atoms deviate from the naphthalene ring system by 0.029â (2) and -0.051â (2)â Å. In the crystal, mol-ecules are linked by C-Hâ¯O and C-Hâ¯N hydrogen bonds, forming ribbons parallel to (10-1). The ribbons are linked via C-Hâ¯O and π-π stacking inter-actions [centroid-centroid distance = 3.4451â (14)â Å], forming slabs parallel to the bc plane.
RESUMEN
In the title compounds, C23H27NO2S, (I), and C21H23NO2S, (II), the pyrrole rings have envelope conformations with the C atom substituted by the benzene ring as the flap. In the third title compound, C20H21NO3S, (III), the isoxazole ring has a twisted conformation on the C-C bond substituted by the benzene ring and the carboxyl-ate group. In all three compounds, the thio-pyran ring has a half-chair conformation. The mean plane of the pyrrole ring is inclined to the mean plane of the thio-pyran ring by 57.07â (9), 58.98â (9) and 60.34â (12)° in (I), (II) and (III), respectively. The benzene rings are inclined to one another by 73.26â (10)° in (I), 65.781)° in (II) and 63.37â (13)° in (III). In the crystals of all three compounds, there are no classical hydrogen bonds present. Only in the crystal of compound (I) are mol-ecules linked by a pair of C-Hâ¯π inter-actions, forming inversion dimers. The isopropyl group in compound (I) is disordered over two sets of sites and has a refined occupancy ratio of 0.586â (13):0.414â (13).
RESUMEN
In the title compound, C21H20N2O3, the lactone ring adopts an envelope conformation with the quaternary C atom bonded to two other C atoms as the flap. The fused pyrrolidine ring adopts a twisted conformation about the Cq-N (q = quaternary) bond. In the crystal, inversion dimers linked by pairs of N-Hâ¯O hydrogen bonds generate R 2 (2)(8) loops. The dimers are linked into [110] chains by pairs of C-Hâ¯O inter-actions, which generate R 2 (2)(14) loops.