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(Z)-N-[1-(Aziridin-1-yl)-2,2,2-tri-fluoro-ethyl-idene]-4-bromo-aniline.

ABSTRACT: The title compound, C10H8BrF3N2, crystallizes with two independent mol-ecules in the asymmetric unit, which can be considered as being related by a pseudo-inversion center, so their conformations are different; the corresponding N=C-N-C torsion angles are 54.6?(5) and -50.5?(5)°. In the crystal, mol-ecules related by translation in [001] inter-act through short inter-molecular Br?F contacts [3.276?(2) and 3.284?(2)?Å], thus forming two types of crystallographically independent chains.

SUBMITTER: Bunev AS

PROVIDER: S-EPMC4011223 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature

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(Z)-N-[1-(Aziridin-1-yl)-2,2,2-tri-fluoro-ethyl-idene]-4-bromo-aniline.

Bunev Alexander S AS Vasiliev Maksim A MA Ostapenko Gennady I GI Peregudov Alexander S AS Khrustalev Victor N VN

Acta crystallographica. Section E, Structure reports online 20140412 Pt 5

The title compound, C10H8BrF3N2, crystallizes with two independent mol-ecules in the asymmetric unit, which can be considered as being related by a pseudo-inversion center, so their conformations are different; the corresponding N=C-N-C torsion angles are 54.6 (5) and -50.5 (5)°. In the crystal, mol-ecules related by translation in [001] inter-act through short inter-molecular Br⋯F contacts [3.276 (2) and 3.284 (2) Å], thus forming two types of crystallographically independent chains. ...[more]

PMID: 24860358

Similar Datasets

Crystal structure of N-(2-{[2,6-bis-(2,2,2-tri-fluoro-acetamido)-phen-yl]disulfan-yl}-3-(2,2,2-tri-fluoro-acetamido)-phen-yl)-2,2,2-tri-fluoro-acetamide.

Project description:The title compound, C20H10F12N4O4S2, is an organic diaryl di-sulfide compound with tri-fluoro-acetamide substituents at the ortho-positions of each benzene ring. There are two mol-ecules (labeled A and B) in the asymmetric unit. The F atoms of three of the -CF3 groups exhibit rotational disorder over two positions each. The S-S bond distances are 2.0914 (7) and 2.0827 (6) Å for mol-ecules A and B, respectively. The dihedral angle between the S-S-C and S-C-C planes is 103.05 (15)° for mol-ecule A and 104.09 (15)° for mol-ecule B. The three-dimensional supra-molecular architecture of the crystal is sustained by numerous N-H⋯O, N-H⋯S and C-H⋯O inter-actions.

| S-EPMC4555375 | biostudies-literature

(E)-N-(3,3-Di-phenyl-allyl-idene)-2-(tri-fluoro-meth-yl)aniline.

Project description:In the title compound, C22H16F3N, the C=N bond of the central imine group adopts an E conformation. The dihedral angles between the 2-(tri-fluoro-meth-yl)phenyl ring and the benzene rings are 9.34?(1) and 68.8?(1)°. The imine group displays a C-C-N=C torsion angle of 41.6?(3)°. In the crystal, weak C-H?F hydrogen bonds link the mol-ecules into chains parallel to the b-axis direction.

| S-EPMC3648283 | biostudies-literature

2,2,2-Tri-fluoro-N-(2-iodo-phen-yl)acetamide.

Project description:The three F atoms in the title compound, C8H5F3INO, are disordered over two sets of sites [relative occupancies = 0.615?(14):0.385?(14)]. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, forming chains running along the c-axis direction. The dihedral angle between the ring and the amide group is 62.1?(3)°.

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N-(4-Bromo-phenyl-sulfon-yl)-2,2,2-tri-methyl-acetamide.

Project description:The conformations of the N-H and C=O bonds in the SO(2)-NH-CO-C group of the title compound (N4BPSTMAA), C(11)H(14)BrNO(3)S, are trans to each other, similar to what is observed in N-(4-chloro-phenyl-sulfon-yl)-2,2,2-trimethyl-acet-amide (N4CPSTMAA) and 2,2,2-trimethyl-N-(4-methyl-phenyl--sulfon-yl)acetamide (N4MPSTMAA). The bond para-meters in N4BPSTMAA are similar to those in N4CPSTMAA, N4MPSTMAA, N-aryl-2,2,2-trimethyl-acet-amides and 4-bromo-benzene-sulfonamide. The benzene ring and the SO(2)-NH-CO-C group in N4BPSTMAA form a dihedral angle of 82.8?(1)°, comparable with the values of 82.2?(1)° in N4CPSTMAA and 71.2?(1)° in N4MPSTMAA. N-H?O hydrogen bonds form a centrosymmetric ring characterized by an R(2) (2)(8) motif.

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5-(4-Fluoro-phen-yl)-2H-pyrazol-1-ium 2,2,2-tri-fluoro-acetate.

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4-Fluoro-N-[(E)-3,4,5-tri-meth-oxy-benzyl-idene]aniline.

Project description:The title compound, C16H16FNO3, exists in a trans configuration with respect to the C=N bond [1.258?(2)?Å]. The central meth-oxy O atom deviates from the plane of the attached benzene ring by 0.0911?(14)?Å. The dihedral angle between the aromatic rings is 47.58?(11)°. The crystal structure features C-H?N and C-H?O inter-actions.

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Crystal structures of three N-ar-yl-2,2,2-tri-bromo-acetamides.

Project description:Three N-ar-yl-2,2,2-tri-bromo-acetamides, namely, 2,2,2-tri-bromo-N-(2-fluoro-phen-yl)-acetamide, C8H5Br3FNO, (I), 2,2,2-tri-bromo-N-[3-(tri-fluoro-methyl)-phen-yl]-acetamide, C9H5Br3F3NO, (II) and 2,2,2-tri-bromo-N-(4-fluoro-phen-yl)-acetamide, C8H5Br3FNO, (III) were synthesized and their crystal structures were analysed. In the crystal structure of (I), C-Br⋯πar-yl inter-actions connect the mol-ecules into dimers, which in turn are connected via Br⋯Br contacts [3.6519 (12) Å], leading to the formation of a one-dimensional ladder-type architecture. The crystal structure of (II) features chains linked by N-H⋯O and C-H⋯O hydrogen bonds. Two such chains are inter-linked to form ribbons through Br⋯Br [3.6589 (1) Å] and Br⋯F [3.0290 (1) Å] inter-actions. C-Br⋯πar-yl and C-F⋯πar-yl inter-actions between the ribbons extend the supra-molecular architecture of (II) from one dimension to two. In (III), the mol-ecules are connected into R 2 (2)(8) dimers via pairs of C-H⋯F inter-actions and these dimers form ribbons through Br⋯Br [3.5253 (1) Å] contacts. The ribbons are further inter-linked into columns via C-Br⋯O=C contacts, forming a two-dimensional architecture.

| S-EPMC4555380 | biostudies-literature

N-[1-(1H-Pyrrol-2-yl)ethyl-idene]aniline.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(12)H(12)N(2), in which the pyrrole and benzene rings form dihedral angles of 72.37?(7) and 82.34?(8)°. The imino N-C bond lengths in the two mol-ecules are equal [1.286?(2)?Å] and indicate C=N character. In the crystal, each mol-ecule forms a dimer with an inversion-related mol-ecule through a pair of classical N-H?N hydrogen bonds.

| S-EPMC3470240 | biostudies-literature

Crystal structures of 3-fluoro-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide, 3-bromo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide and 3-iodo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide.

Project description:In the title compounds, C14H9F4NO, (I), C14H9BrF3NO, (II), and C14H9F3INO, (III), the two benzene rings are inclined to one another by 43.94?(8)° in mol-ecule A and 55.66?(7)° in mol-ecule B of compound (I), which crystallizes with two independent mol-ecules in the asymmetric unit, but by only 10.40?(12)° in compound (II) and 12.5?(2)° in compound (III). In the crystals of all three compounds, N-H?O hydrogen bonds link the mol-ecules to form chains propagating along the a-axis direction for (I), and along the b-axis direction for (II) and (III). In the crystal of (I), -A-B-A-B- chains are linked by C-H?O hydrogen bonds, forming layers parallel to (010). Within the layers there are weak offset ?-? inter-actions present [inter-centroid distances = 3.868?(1) and 3.855?(1)?Å]. In the crystals of (II) and (III), the chains are linked via short halogen-halogen contacts [Br?Br = 3.6141?(4)?Å in (II) and I?I = 3.7797?(5)?Å in (III)], resulting in the formation of ribbons propagating along the b-axis direction.

| S-EPMC4908555 | biostudies-literature

Crystal structure of ethyl 6-(2-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-tri-fluoro-meth-yl-1,3-diazinane-5-carboxyl-ate.

Project description:In the title compound, C14H14F4N2O3S, the central di-hydro-pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluoro-benzene ring displaced by 0.596?(3)?Å from the other five atoms. The 2-fluoro-benzene ring is positioned axially and bis-ects the pyrimidine ring with a dihedral angle of 70.92?(8)°. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond, generating an S(6) ring. The crystal structure features C-H?F, N-H?S and N-H?O hydrogen bonds, which link the mol-ecules into a three-dimensional network.

| S-EPMC4420055 | biostudies-literature

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