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Ethyl 2-hydr-oxy-5,11-dioxopyrrolo[2,1-c][1,4]benzodiazepine-10-acetate.

ABSTRACT: The title compound, C(16)H(18)N(2)O(5), consists of a benzodiazepinedione system fused to a pyrrole system. The seven-membered ring adopts a boat-shaped conformation (with the methine C atom as the prow); the five-membered ring adopts an enveloped-shaped conformation (with the hydr-oxy-bearing C atom as the flap). The hydr-oxy group is hydrogen bonded to the carbonyl O atom of an adjacent mol-ecule generating a zigzag chain in the crystal structure.

SUBMITTER: Ourahou S

PROVIDER: S-EPMC2983942 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-Hydr-oxy-10-phenacyl-pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione.

Project description:The title compound, C(20)H(18)N(2)O(4), consists of a benzodiazepinedione system fused to a pyrrole system. The seven-membered ring adopts a boat-shaped conformation (with the methine C atom as the prow); the five-membered ring adopts an enveloped-shaped conformation (with the hydr-oxy-bearing C atom as the flap). In the crystal, the hydr-oxy group is hydrogen bonded to the carbonyl O atom of an adjacent mol-ecule, generating a zigzag chain.

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2-Hydr-oxy-10-propargylpyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione monohydrate.

Project description:The title compound, C(15)H(14)N(2)O(3)·H(2)O, consists of a benzodiazepinedione system fused to a pyrrole system. The seven-membered ring adopts a boat-shaped conformation (with the methine C atom as the prow); the five-membered ring adopts an enveloped-shaped conformation (with the hydr-oxy-bearing C atom as the flap). In the crystal, adjacent mol-ecules are linked by O-H⋯O hydrogen bonds into sheets parallel to (102). In addition, C(acetyl-inic)-H⋯O hydrogen bonds occur.

| S-EPMC2983934 | biostudies-literature

Pyrrolo-[2,1-c][1,4]benzodiazepine-5,11-dithione.

Project description:The seven-membered fused-ring in the title compound, C(12)H(12)N(2)S(2), adopts a boat conformation (with the two phenyl-ene C atoms representing the stern and the methine C atom the prow). This methine C atom and the tertiary N atom also belong to a five-membered ring, which has an envelope conformation. In the crystal structure, mol-ecules are linked about a center of inversion by pairs of N-H⋯S hydrogen bonds.

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10-Allyl-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione.

Project description:The compound, C(15)H(16)N(2)O(2), features a pyrroline ring fused with a seven-membered diazepine ring; the latter system adopts a boat conformation (with the methine C atom as the prow and the two C atoms of the aromatic ring as the stern). A CH(2)-CH(2) segment of the pyrroline ring is disordered over two positions in a 1:1 ratio.

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(11aS)-8-Hydr-oxy-7-meth-oxy-2,3,5,10,11,11a-hexa-hydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-dione.

Project description:The title chiral compound, C(13)H(14)N(2)O(4), was prepared by an intra-cyclization reaction of methyl (S)-1-(4-hydr-oxy-5-meth-oxy-2-nitro-benz-yl)-5-oxopyrrolidine-2-carboxyl-ate in the presence of ethanol and iron. The five-membered substituted pyrrole ring adopts an approximate envelope conformation, while the seven-membered substituted diazepine ring displays a twist-boat conformation. Inter-molecular O-H?O and N-H?O hydrogen bonding helps to stabilize the crystal structure.

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2-Hy-droxy-2,3,5,10,11,11a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]benzodiazepine-5,11-dione.

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6-Nitro-2,3-dihydro-1H-pyrrolo-[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione.

Project description:In the two mol-ecules of the asymmetric unit of the title compound, C(12)H(11)N(3)O(4), the seven-membered diazepine ring adopts a boat conformation (with the two phenyl-ene C atoms representing the stern and the methine C atom the prow). The five-membered pyrrole ring, which has an envelope conformation, makes dihedral angles of 60.47?(10) and 54.69?(9)° with the benzene ring of the benzodiazepine unit in the two mol-ecules. In the crystal, inter-molecular N-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.8023?(7)-3.8946?(7)?Å] lead to the formation of a three-dimensional framework.

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Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of (S)-10-propargyl-pyrrolo-[2,1-c][1,4]benzodiazepine-5,11-dione.

Project description:The title compound, C15H14N2O2, consists of pyrrole and benzodiazepine units linked to a propargyl moiety, where the pyrrole and diazepine rings adopt half-chair and boat conformations, respectively. The absolute configuration was assigned on the the basis of l-proline, which was used in the synthesis of benzodiazepine. In the crystal, weak C-HBnz?ODiazp and C-HProprg?ODiazp (Bnz = benzene, Diazp = diazepine and Proprg = proparg-yl) hydrogen bonds link the mol-ecules into two-dimensional networks parallel to the bc plane, enclosing R 4 4(28) ring motifs, with the networks forming oblique stacks along the a-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (49.8%), H?C/C?H (25.7%) and H?O/O?H (20.1%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. Computational chemistry indicates that in the crystal, C-H?O hydrogen-bond energies are 38.8 (for C-HBnz?ODiazp) and 27.1 (for C-HProprg?ODiazp) kJ?mol-1. Density functional theory (DFT) optimized structures at the B3LYP/6-311?G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.

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7-Chloro-11a-phenyl-2,3,5,10,11,11a-hexa-hydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione.

Project description:The title compound, C(18)H(15)ClN(2)O(2), is a potential human immunodeficiency virus type-1 (HIV-1) non-nucleoside reverse transcriptase inhibitor. The pyrrolidine ring adopts an envelope and the diazepine ring a boat conformation. In the crystal structure, two isomers (R and S) form centrosymmetric dimers via N-H?O hydrogen bonds.

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2,2'-Bis(9-hydr-oxy-9-fluoren-yl)biphen-yl-ethyl acetate (1/1).

Project description:In the title host-guest compound, C(38)H(26)O(2)·C(4)H(8)O(2), the ethyl acetate mol-ecule (guest), which adopts a fully extended conformation, and the biphenyl derivative (host) are connected via O-H?O hydrogen bonds [H?O = 1.90?(3)?Å] into discrete assemblies. The hydro-carbon skeleton of the host mol-ecule deviates only slightly from C(2) symmetry. The OH groups of the host are involved in intra-molecular O-H?O hydrogen bonding [H?O = 1.83?(3)?Å].

| S-EPMC2962236 | biostudies-literature

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