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Crystal structure of methyl 3-(3-fluoro-phen-yl)-1-methyl-1,3a,4,9b-tetra-hydro-3H-thio-chromeno[4,3-c]isoxazole-3a-carboxyl-ate.

ABSTRACT: 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 50.38?(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 4.94?(10)°. The two aromatic rings are inclined to one another by 85.96?(11)°, and the mean planes of the oxazolidine and thio-pyran rings are inclined to one another by 57.64?(12)°. In the crystal, mol-ecules are linked by C-H?? inter-actions, forming a three-dimensional structure.

SUBMITTER: Savithri MP

PROVIDER: S-EPMC4571418 | BioStudies | 2015-01-01T00:00:00Z

REPOSITORIES: biostudies

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Crystal structure of methyl 1-methyl-3,5-diphenyl-7-tosyl-3,6,7,11b-tetra-hydro-pyrazolo-[4',3':5,6]pyrano[3,4-c]quinoline-5a(5H)-carboxyl-ate.

Project description:In the title compound, C35H31N3O5S, the piperidine ring adopts an envelope conformation, with the methine C atom as the flap, and the pyran ring adopts a sofa conformation. The mean planes of these two rings are almost normal to one another, making a dihedral angle of 85.96?(5)°. The two phenyl rings, one attached to the pyrazole ring and the other to the pyran ring, are inclined to one another by 65.41?(11)°. They are inclined to the mean planes of the rings to which they are attached by 12.59?(11) and 70.09?(9)°, respectively. There is an intra-molecular C-H?? inter-action involving the tosyl-ate methyl group and the phenyl ring attached to the pyrazole ring. In the crystal, mol-ecules are linked by C-H?? inter-actions, forming ribbons parallel to (10-2). The ribbons are linked by slipped parallel ?-? inter-actions involving inversion-related pyrazole rings [inter-centroid distance = 3.672?(2)?Å], forming slabs parallel to (001). A preliminary report of this structure has been published [Bakthadoss et al. (2014 ?). Eur. J. Org. Chem. pp. 1505-1513].

2014-01-01 | S-EPMC4257454 | BioStudies

3-[2-(5H-Indolo[2,3-b]quinoxalin-5-yl)eth-yl]-1,3-oxazolidin-2-one.

Project description:The title compound, C(19)H(16)N(4)O(2), has an almost planar fused N-heterocyclic system (r.m.s. deviation = 0.031?Å) and an almost planar five-membered 1,3-oxazolidine ring (r.m.s. deviation = 0.015?Å) at the ends of an ethyl-ene chain [N-C-C-N torsion angle = -65.6?(2)°]. The ring systems are inclined at 38.1?(1)° to one another.

1000-01-01 | S-EPMC3008062 | BioStudies

Crystal structures of methyl 3-(4-iso-propyl-phen-yl)-1-methyl-1,2,3,3a,4,9b-hexa-hydro-thio-chromeno[4,3-b]pyrrole-3a-carboxyl-ate, methyl 1-methyl-3-(o-tol-yl)-1,2,3,3a,4,9b-hexa-hydro-thio-chromeno[4,3-b]pyrrole-3a-carboxyl-ate and methyl 1-methyl-3-(o-tol-yl)-3,3a,4,9b-tetra-hydro-1H-thio-chromeno[4,3-c]isoxazole-3a-carboxyl-ate.

Project description: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 57.07?(9), 58.98?(9) and 60.34?(12)° in (I), (II) and (III), respectively. The benzene rings are inclined to one another by 73.26?(10)° in (I), 65.781)° in (II) and 63.37?(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-H?? 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 0.586?(13):0.414?(13).

1000-01-01 | S-EPMC4459360 | BioStudies

4-(4-Methoxy-phen-yl)-4-methyl-2,6-diphenyl-4H-thio-pyran.

Project description:The asymmetric unit of the title compound, C(25)H(22)OS, comprises two similar 4-(4-methoxy-phen-yl)-4-methyl-2,6-diphenyl-4H-thio-pyran mol-ecules. In each, the six-membered thio-pyran ring adopts a planar conformation (r.m.s. deviation of 0.041Å for the ring in one mol-ecule and 0.008?Å in the other). The methoxy-phenyl substituent is in a pseudo-axial position. The crystal studied is an inversion twin, with a domain ratio of 0.39?(6).

1000-01-01 | S-EPMC2968567 | BioStudies

(4'-Acet-yloxy-1,3,1'-trioxo-1,3,4,4a,4b,5,6,7,9,9a-deca-hydro-spiro-[indene-2,9'-pyrano[4,3-a]pyrrolizin]-3'-yl)methyl acetate.

Project description:In the title compound, C23H23NO8, the dihedral angle between the five- and six-membered rings of the indene-dione moiety is 3.09?(13)°. The mean plane of the five-membered ring (which has a flat envelope conformation with the spiro C atom as the flap) is inclined to the mean plane of the central five-membered ring of the pyrrolizine unit by 76.48?(12)°. This central ring has a twist conformation on the N-C(spiro) bond. The outer ring of the pyrrolizine unit has an envelope conformation with the N atom as the flap. The mean planes of these two fused rings are inclined to one another by 65.28?(15)°. The pyran ring has a screw-boat conformation and its mean plane makes a dihedral angle of 29.50?(11)° with the mean plane of the central five-membered ring of the pyrrolizine unit. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming two-dimensional networks lying parallel to the ab plane.

2013-01-01 | S-EPMC3885038 | BioStudies

Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa-hydro-6H,11aH-thio-chromeno[3,4-b]pyrrolizine-6a--carbox-ylate.

Project description: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 1.74?(11)°, and by 60.52?(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 = 0.427?(13):0.573?(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 65.52?(14)°. In the crystal, mol-ecules are linked by a pair of C-H?O hydrogen bonds forming inversion dimers.

1000-01-01 | S-EPMC4571432 | BioStudies

4a-Hydroxy-9-(4-hydroxyphenyl)-4,4a,5,6,9,9a-hexahydro-3H-xanthene-1,8(2H,7H)-dione.

Project description:The title compound, C(19)H(20)O(5), was synthesized by the reaction of 1,3-cyclo-hexa-nedione and 4-hy-droxy-benzaldehyde in the presence of PdCl(2) and thio-urea. The tetra-hydro-pyran ring and the six-membered cyclo-hexene ring adopt envelope conformations, and the six-membered cyclo-hexane ring is in a chair conformation. The crystal packing is stabilized by classical inter-molecular O-H?O hydrogen bonds and weak C-H?O inter-actions.

1000-01-01 | S-EPMC3201323 | BioStudies

Crystal structure and Hirshfeld surface analysis of rac-2-[2-(4-chloro-phen-yl)-3,4-di-hydro-2H-1-benzo-pyran-4-yl-idene]hydrazine-1-carbo-thio-amide.

Project description:In the title compound, C16H14N3OSCl, a Schiff base derivative of a thio-semicarbazide with a flavanone, the 4-chlorophenyl ring is inclined to the benzene ring of the chromane ring system by 30.72 (12)°. The pyran ring has an envelope conformation with the methine C atom as the flap. The mean plane of the thio-urea unit is twisted with respect to the benzene ring of the chromanone ring system, subtending a dihedral angle of 19.78 (19)°. In the crystal, mol-ecules are linked by two pairs of N-H⋯S hydrogen bonds, forming inversion dimers enclosing R 2 2(8) ring motifs, which are linked to form ribbons propagating along the b-axis direction. The inter-molecular contacts in the crystal have been analysed using Hirshfeld surface analysis.

2019-01-01 | S-EPMC6505591 | BioStudies

4-(4-Bromo-phenyl)-2-methyl-2,6-di-phenyl-2H-thio-pyran.

Project description:The six-membered thio-pyran ring in the title compound, C(24)H(19)BrS, adopts an approximate envelope conformation, with the S atom displaced by 0.26?(1)?Å and the 2-methyl-ene C atom by -0.54?(1)?Å from the plane of the other four sp(2)-hydridized C atoms. The methyl substituent on the methyl-ene carbon lies in a pseudo-axial position with the phenyl ring in a pseudo-equatorial position.

1000-01-01 | S-EPMC2968474 | BioStudies

3,4,5-Trimethyl-2,4,6-triphenyl-4H-thio-pyran.

Project description:The six-membered thio-pyran ring in the title compound, C(26)H(24)S, adopts a boat conformation, with the S atom displaced by 0.478?(2)?Å and the 3-methyl-ene C atom by 0.644?(2)?Å from the plane of the other four sp(2)-hydridized C atoms. The methyl group on the methyl-ene carbon lies in a pseudo-equatorial position and the phenyl ring in a pseudo-axial position.

1000-01-01 | S-EPMC2968441 | BioStudies

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