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Cis-6-Bromo-4-(1-methyl-1H-indol-3-yl)-10,10a-dihydro-1H,4H-2,9-dioxa-3-aza-benz[f]azulene.

ABSTRACT: In the title compound, C(20)H(17)BrN(2)O(2), the seven-membered oxepine ring adopts a chair conformation. The indole moiety is essentially planar with a maximum deviation of 0.031?(3)Å. The indole ring system forms a dihedral angle of 21.87?(8)° with the mean plane of the 10-membered heterobicycle. The crystal packing is stabilized by inter-molecular C-H?O and C-H?? inter-actions.

SUBMITTER: Narayanan P

PROVIDER: S-EPMC3051555 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

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cis-6-Bromo-4-(1-methyl-1H-indol-3-yl)-10,10a-dihydro-1H,4H-2,9-dioxa-3-aza-benz[f]azulene.

Narayanan P P Sethusankar K K Ramachandiran K K Perumal P T PT

Acta crystallographica. Section E, Structure reports online 20110129 Pt 2

In the title compound, C(20)H(17)BrN(2)O(2), the seven-membered oxepine ring adopts a chair conformation. The indole moiety is essentially planar with a maximum deviation of 0.031 (3)Å. The indole ring system forms a dihedral angle of 21.87 (8)° with the mean plane of the 10-membered heterobicycle. The crystal packing is stabilized by inter-molecular C-H⋯O and C-H⋯π inter-actions. ...[more]

PMID: 21523167

Similar Datasets

Diethyl 2-tert-butyl-6,9-dibromo-4,11-dioxo-5,10-dihydro-cis-1H,3H,4H,11H-2-azo-3a,4a,10a,11a-tetra-aza-benz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxyl-ate.

Project description:In the title compound, C(24)H(29)Br(2)N(5)O(6), a glycoluril derivative, the 1,4-dibromo-benzene ring is fused to the seven-membered ring of the glycoluril unit containing two N atoms. The two five-membered rings in the glycoluril unit are approximately planar and the dihedral angle between them is 69.8 (2)°. The six-membered ring containing three N atoms adopts a chair conformation. The crystal packing is stabilized by an inter-molecular non-classical C-H⋯O hydrogen bond and a weak C-H⋯π inter-action. Both of the ester groups are found to be disordered over two positions. The occupancies of the disordered positions were refined to 0.73(1):0.27(1) and 0.56(1):0.44(1).

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[(5-Bromo-1H-indol-3-yl)meth-yl]dimethyl-aza-nium nitrate.

Project description:In the title compound, C(11)H(14)BrN(2) (+)·NO(3) (-), inter-molecular N-H?O and N-H?N hydrogen bonds link the proton-ated 5-bromo-gramine cation and the nitrate anions. Further N-H?O hydrogen bonds link the cation-anion pairs into a chain running parallel to [100]. C-H?O hydrogen bonds link the chains, forming a layer parallel to (001).

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2-[5-Bromo-1-(3-chloro-benz-yl)-2-methyl-1H-indol-3-yl]acetic acid.

Project description:In the title compound, C18H15BrClNO2, the indole ring system forms a dihedral angle of 86.9 (2)° with the 3-chloro-benzyl ring. In the crystal, mol-ecules form inversion dimers connected via pairs of O-H⋯O hydrogen bonds.

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(2Z)-N-(2-Chloro-benz-yl)-2-(2-oxo-2,3-dihydro-1H-indol-3-yl-idene)hydrazinecarbothio-amide.

Project description:In the title compound, C(16)H(13)ClN(4)OS, the isatin ring system is oriented at dihedral angles of 10.60 (7) and 72.60 (3)° with respect to the thio-semicarbazide and 2-chloro-benzyl groups, respectively. The near planarity of the isatin and thio-semicarbazide groups [r.m.s. deviations of 0.0420 and 0.0163 Å, respectively] is reinforced by intra-molecular N-H⋯O and N-H⋯N hydrogen bonds, which generate S(6) and S(5) rings, respectively. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R(2) (2)(8) loops. Aromatic π-π stacking inter-actions between the centroids of heterocyclic five-membered and benzene rings [distance = 3.6866 (11) Å] are also observed.

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(±)-trans-5-Benzoyl-4-(3-bromo-phen-yl)-2-(1H-indol-3-yl)-4,5-dihydro-furan-3-carbonitrile.

Project description:The furan ring in the title compound, C(26)H(17)BrN(2)O(2), adopts a twisted envelope conformation. The mol-ecular structure is stabilized by an intra-molecular C-H?O inter-action which generates an S(6) ring motif. The crystal packing is stabilized by N-H?O and C-H?Br inter-actions, generating an R(2) (2)(16) ring motif and a C(12) linear chain motif, respectively. Weak C-H?? bonding is also observed.

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(4-Bromo-phen-yl)(1H-indol-7-yl)methanone.

Project description:In the crystal, the mol-ecules of the title compound, C(15)H(10)BrNO, are connected into centrosymmetric dimers by pairs of N-H?O hydrogen bonds. The dihedral angle between the planes of indole ring system and benzene ring is 50.13?(5)°. The indole plane is significantly less twisted from the plane of the central C-C(=O)-C bridge than the benzene plane [dihedral angles = 15.51?(3) and 40.13?(7)°, respectively]. The bond angles within the benzene ring show an approximately additive effect of the influence of both substituents.

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1-(4-Bromo-benz-yl)-2-(4-bromo-phen-yl)-1H-benzimidazole.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C20H14Br2N2. In the first, the dihedral angles between the mean plane of the benzimidazole group and those of the 4-bromo-benzyl and 4-chloro-phenyl groups are 50.72?(17) and 71.29?(16)°, respectively, while the corresponding angles in the second mol-ecule are 42.09?(16) and 89.05?(17)°. The 4-bromo-benzyl and 4-bromo-phenyl groups make an angle of 68.1?(2) and 85.1?(21)° with each other in the two mol-ecules. In the crystal, weak C-H?N and C-H?Br hydrogen bonds link the mol-ecules along the c-axis direction. Br?Br inter-actions [3.5733?(9)Å] are also observed.

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3-(3-Bromo-benz-yl)-1H-isochromen-1-one.

Project description:In the title compound, C(16)H(11)BrO(2), the isocoumarin ring system is planar (r.m.s. deviation = 0.015?Å) and subtends a dihedral angle of 88.90?(2)° with the bromo-benzene ring. In the crystal, mol-ecules are linked, forming a three-dimensional packing pattern involving C-H?O inter-actions, Br?O contacts [3.4734?(10)?Å] and ?-? stacking inter-actions with centroid-centroid distances ranging from 3.667?(2) to 3.765?(2)?Å.

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3,3-Dieth-oxy-5-fluoro-2,3-dihydro-1H-indol-2-one.

Project description:The title ketal, C(12)H(14)FNO(3), crystallized with two independent molecules in the asymmetric unit. In each molecule the fused ring system is essentially planar [maximum deviations of 0.0169?(11) and 0.0402?(13)?Å]. The mol-ecules are each hydrogen bonded across a center of inversion into a dimer; adjacent dimers are linked by another N-H?O hydrogen bond, forming a chain running along [100].

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4-(4-Bromo-phen-yl)-1-(2,6-difluoro-benz-yl)-3-(3,4,5-trimeth-oxy-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(24)H(20)BrF(2)N(3)O(3)S, the triazole ring (r.m.s. deviation = 0.0107?Å) makes dihedral angles of 28.18?(14), 63.76?(14) and 77.01?(18)°, respectively, with the trimeth-oxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta meth-oxy groups are roughly coplanar with their ring [displacements = -0.289?(4) and 0.083?(7)?Å], whereas the C atom of the para group is displaced [1.117?(3)?Å]. In the crystal, inversion dimers linked by two pairs of C-H?O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R(2) (2)(8).

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