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Ethyl 3-[1-(4-methoxy-phen-yl)-4-oxo-3-phenylazetidin-2-yl]-2-nitro-1-phenyl-2,3,10,10a-tetra-hydro-1H,5H-pyrrolo[1,2-b]isoquinoline-10a-carboxyl-ate.

ABSTRACT: In the title mol-ecule, C(37)H(35)N(3)O(6), the pyrrolidine ring adopts a twist conformation and the piperidine ring is in a distorted boat conformation. One of the phenyl rings is disordered over two positions with occupancies of 0.54?(2) and 0.46?(2) and the ethyl carboxyl-ate group is also disordered over two orientations with occupancies of 0.75?(1) and 0.25?(1).

SUBMITTER: Sundaresan SS

PROVIDER: S-EPMC2983610 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

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Ethyl 3-[1-(4-methoxy-phen-yl)-4-oxo-3-phenylazetidin-2-yl]-2-nitro-1-phenyl-2,3,10,10a-tetra-hydro-1H,5H-pyrrolo[1,2-b]isoquinoline-10a-carboxyl-ate.

Sundaresan S S SS Ramesh P P Arumugam N N Raghunathan R R Ponnuswamy M N MN

Acta crystallographica. Section E, Structure reports online 20100217 Pt 3

In the title mol-ecule, C(37)H(35)N(3)O(6), the pyrrolidine ring adopts a twist conformation and the piperidine ring is in a distorted boat conformation. One of the phenyl rings is disordered over two positions with occupancies of 0.54 (2) and 0.46 (2) and the ethyl carboxyl-ate group is also disordered over two orientations with occupancies of 0.75 (1) and 0.25 (1). ...[more]

PMID: 21580400

Similar Datasets

Ethyl 1-(4-methoxy-phen-yl)-2-nitro-3-[4-oxo-3-phenyl-1-(4-methoxy-phen-yl)azetidin-2-yl]-2,3,10,10a-tetra-hydro-1H,5H-pyrrolo[1,2-b]isoquinoline-10a-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(38)H(37)N(3)O(7), the pyrrolidine ring adopts a twist conformation and the six-membered heterocyclic ring has a boat conformation. In the crystal structure, mol-ecules are linked into a three-dimensional framework through inter-molecular C-H?O hydrogen bonds. One ethyl group is disordered over two positions with occupancies 0.67?(2)/0.33?(2).

| S-EPMC2961124 | biostudies-other

Ethyl 1-(4-chloro-phen-yl)-3-[1-(4-meth-oxy-phen-yl)-4-oxo-3-phenyl-azetidin-2-yl]-2-nitro-2,3,10,10a-tetra-hydro-1H,5H-pyr-rolo[1,2-b]isoquinoline-10a-carboxyl-ate.

Project description:In the title compound, C(37)H(34)ClN(3)O(6), the pyrrolidine and piperidine rings adopt envelope and boat conformations, respectively. The ?-lactam ring is planar and forms dihedral angles of 21.3?(2) and 73.9?(2)°, respectively, with the attached methoxy-phenyl and phenyl rings. Intra-molecular C-H?O and C-H?N hydrogen bonds are observed. Centrosym-metrically related mol-ecules are linked together by weak C-H?O hydrogen bonds to form dimers.

| S-EPMC2959299 | biostudies-literature

Methyl trans-(±)-1-oxo-2-phenethyl-3-(thio-phen-2-yl)-1,2,3,4-tetra-hydro-isoquinoline-4-carboxyl-ate.

Project description:In the title compound, C(23)H(21)NO(3)S, the piperidine ring of the tetra-hydro-isoquinolinone unit adopts a screw-boat conformation. The thio-phene ring is disordered in a 0.700?(3):0.300?(3) ratio by an approximate 180° rotation of the ring around the C-C bond linking the ring to the tetra-hydro-isoquinolinone unit. The benzene ring of the tetra-hydro-isoquinolinone unit makes dihedral angles of 83.1?(2) and 62.38?(11)° with the major occupancy thio-phene ring and the phenyl ring, respectively. The dihedral angle between the phenyl ring and the thio-phene ring is 71.0?(2)°. In the crystal structure, mol-ecules are linked together by inter-molecular C-H?O and C-H?? inter-actions.

| S-EPMC2969771 | biostudies-literature

(Z,1S,10aR)-(-)-Menthyl 1-hy-droxy-1,2,3,5,6,7,10,10a-octa-hydro-pyrrolo-[1,2-a]azocine-10a-carboxyl-ate.

Project description:The structure determination confirms the stereochemistry of the title compound, C(21)H(35)NO(3), obtained as an inter-mediate in the enanti-oselective synthesis of de-oxy-nojirimicine analogs. The system contains a pyrrolo-[1,2-a]azocine backbone, which was synthesized by a domino process involving a [2,3]-sigmatropic rearrangement. The incorporation of a chiral auxiliary (-)-menthyl, whose stereocentres are not involved during the synthesis, enables the assignation of absolute configuration. The crystal structure features O-H?O hydrogen bonds involving the hy-droxy groups as donors and the carbonyl groups as acceptors, which link the mol-ecules into chains running along [010].

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Methyl 4-methyl-2-oxo-1,2,5,6-tetra-hydro-4H-pyrrolo[3,2,1-ij]quinoline-6-carboxyl-ate.

Project description:In the title mol-ecule, C(14)H(15)NO(3), the six-membered heterocyclic ring exhibits an envelope conformation. In the crystal, C-H?? inter-actions link the mol-ecules into centrosymmetric dimers, and weak inter-molecular C-H?O hydrogen bonds link these dimers into columns propagated along [100].

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Methyl 6-methoxy-carbonyl-methyl-2-oxo-4-phenyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(15)H(16)N(2)O(5), belongs to the class of monastrol-type anti--cancer agents and was selected for crystal structure determination in order to determine the conformational details needed for subsequent structure-activity relationship studies. The central tetra-hydro-pyrimidine ring has a flat-envelope conformation. The 4-phenyl group occupies a pseudo-axial position and is inclined at an angle of ca 90° to the mean plane of the heterocyclic ring. Of the two methyl ester groups, one (in the 5-position) is in a coplanar and the other (in the 6-position) in a perpendicular orientation with respect to the heterocyclic plane. The coplanar 5-ester group has its carbonyl bond oriented cis with respect to the pyrimidine C=C double bond. By comparison of the structural results for the present compound with those determined previously for its diethyl analogue, we have identified the mol-ecular factors which control the dual course of the Biginelli reaction with salicylaldehyde. The crystal structure is dominated by two hydrogen bonds which link the mol-ecules into chains of dimers.

| S-EPMC2960603 | biostudies-literature

(S)-Benzyl 3-phenyl-carbamoyl-1,2,3,4-tetra-hydro-isoquinoline-2-carboxyl-ate.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(24)H(22)N(2)O(3). The heterocyclic ring assumes a twisted boat conformation and N-H⋯O inter-actions help to construct the three-dimensional network within the crystal packing.

| S-EPMC3297931 | biostudies-literature

Ethyl 4-methyl-1,3-dioxo-1,2,3,4-tetra-hydro-isoquinoline-4-carboxyl-ate.

Project description:In the title compound, C(13)H(13)NO(4), the fused-ring system is nearly planar, with an r.m.s. deviation of 0.0408 Å. In the crystal, mol-ecules are linked into centrosymmetric dimers by a pair of N-H⋯O hydrogen bonds. The ethyl group is disordered over two positions in a ratio of 0.758 (6):0.242 (6).

| S-EPMC3297938 | biostudies-literature

Methyl (9aR*,10S*,11R*,13aS*,13bS*)-9-oxo-6,7,9,9a,10,11-hexa-hydro-5H,13bH-11,13a-ep-oxy-pyrrolo-[2',1':3,4][1,4]diazepino[2,1-a]isoindole-10-carboxyl-ate.

Project description:The title compound, C(17)H(18)N(2)O(4), is the methyl ester of the adduct of intra-molecular Diels-Alder reaction between maleic anhydride and 1-(2-fur-yl)-2,3,4,5-tetra-hydro-1H-pyrrolo-[1,2-a][1,4]diazepine. The mol-ecule comprises a fused penta-cyclic system containing four five-membered rings (viz. pyrrole, 2-pyrrolidinone, tetra-hydro-furan and dihydro-furan) and one seven-membered ring (1,4-diazepane). The pyrrole ring is approximately planar (r.m.s. deviation = 0.003?Å) while the 2-pyrrolidinone, tetra-hydro-furan and dihydro-furan five-membered rings have the usual envelope conformations. The central seven-membered diazepane ring adopts a boat conformation. In the crystal, mol-ecules are bound by weak inter-molecular C-H?O hydrogen-bonding inter-actions into zigzag chains propagating in [010]. In the crystal packing, the chains are stacked along the a axis.

| S-EPMC3247590 | biostudies-literature

Crystal structures of three 1-oxo-1,2-di-hydro-naphthalene derivatives: dimethyl 4-(4-meth-oxy-phen-yl)-2-(4-methyl-phen-yl)-1-oxo-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate, dimethyl 1-oxo-2-(pyren-4-yl)-4-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate and ethyl 1-oxo-2-phenyl-2,4-bis-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-3-carboxyl-ate.

Project description:In the title 1-oxo-1,2-di-hydro-naphthalene derivatives, C28H24O6, (I), C34H22O5S, (II), and C27H20O3S2, (III), the cyclo-hexa-1,3-diene rings of the 1,2-di-hydro-naphthalene ring systems adopt half-chair, boat and half-chair conformations, respectively. The carbonyl O atoms attached to the di-hydro-naphthalene ring systems are each significantly deviated from the mean plane of the 1,2-di-hydro-naphthalene ring system, by 0.6162?(12)?Å in (I), 0.6016?(16)?Å in (II) and 0.515?(3)?Å in (III). The mean planes of the 1,2-di-hydro-naphthalene ring systems make dihedral angles of 85.83?(3), 88.19?(3) and 81.67?(8)°, respectively, with the methyl-phenyl ring in (I), the pyrene ring in (II) and the phenyl ring in (III). In (I), the mol-ecular structure is stabilized by an intra-molecular C-H?O hydrogen bond, generating an S(6) ring motif. In the crystal of (I), mol-ecules are linked by an inter-molecular C-H?O hydrogen bond, which generates a C(8) zigzag chain running along [100]. Adjacent chains are further connected by C-H?? and offset ?-? inter-actions [centroid-centroid distance = 3.6572?(9)?Å], forming a double-chain structure. In the crystals of (II) and (III), mol-ecules are linked into chain structures by offset ?-? inter-actions with centroid-centroid distances of 3.5349?(12) and 3.8845?(13)?Å for (II) and 3.588?(2)?Å for (III). In (II) and (III), the thio-phene rings are orientationally disordered over two sites, with occupancy ratios of 0.69:0.31 for (II), and 0.528?(4):0.472?(4) and 0.632?(5):0.368?(5) for (III).

| S-EPMC5290560 | biostudies-literature

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