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2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole monohydrate: a monoclinic polymorph.

ABSTRACT: The title compound, C(16)H(14)F(3)N(3)OS·H(2)O, which had been previously characterized in the space group P-1 [Ren et al. (2011 ?). Acta Cryst. E67, o270], has now been crystallized from 1-propanol in the monoclinic form in the space group P2(1)/c. While the triclinic form is a Z' = 2 crystal, the new monoclinic polymorph includes one main mol-ecule and one water lattice mol-ecule in the asymmetric unit. In the crystal, the water mol-ecule is sandwiched between neighboring main mol-ecules and behaves as both donor and acceptor in O-H?N and N-H?O hydrogen bonds with the imidazole N atoms. This pattern of chains parallel to [100] further inter-acts via O-H?N(pyridine) contacts.

SUBMITTER: Chen YF

PROVIDER: S-EPMC3393285 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole monohydrate: a monoclinic polymorph.

Chen Yu-Feng YF Chen Jin-Yao JY Hong Ming-Huang MH Lu Jie J Ren Guo-Bin GB

Acta crystallographica. Section E, Structure reports online 20120613 Pt 7

The title compound, C(16)H(14)F(3)N(3)OS·H(2)O, which had been previously characterized in the space group P-1 [Ren et al. (2011 ▶). Acta Cryst. E67, o270], has now been crystallized from 1-propanol in the monoclinic form in the space group P2(1)/c. While the triclinic form is a Z' = 2 crystal, the new monoclinic polymorph includes one main mol-ecule and one water lattice mol-ecule in the asymmetric unit. In the crystal, the water mol-ecule is sandwiched between neighboring main mol-ecules and b ...[more]

PMID: 22807842

Similar Datasets

2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole propan-2-ol monosolvate: a second monoclinic polymorph.

Project description:In the crystal structure of the title compound, C??H??F?N?OS·C?H?O, the mol-ecules are linked into chains along [010] via N-H?O and O-H?N hydrogen bonds. The triclinic form was reported by Ren et al. [(2011). Acta Cryst. E67, o270] and the first monoclinic form by Chen et al. [(2012). Acta Cryst. E68, o2015-o2016]. The fused five-and six-membered rings make a dihedral angle of 1.22?(2)°, while the benzene and pyridine rings make a dihedral angle of 10.15?(2)°.

| S-EPMC3393286 | biostudies-literature

2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole monohydrate.

Project description:The asymmetric unit of the title compound, C(16)H(14)F(3)N(3)OS·H(2)O, contains two independent mol-ecules (A and B) and two water mol-ecules, one of which is disordered over two positions in a 0.790 (8):0.210 (8) ratio. The mol-ecular conformations are close, the benzimidazole mean plane and pyridine ring forming dihedral angles of 1.8 (3) and 0.1 (2)° in mol-ecules A and B, respectively. The water mol-ecules are involved in formation of two independent hydrogen-bonded chains via N-H⋯O and O-H⋯N hydrogen bonds. Chains propagating along the a axis are formed by mol-ecule A and one independent water mol-ecule, while chains propagating along the b axis are formed by mol-ecule B and the other independent water mol-ecule. The crystal packing exhibits π-π inter-actions, as indicated by short distances of 3.607 (3) and 3.701 (3) Å between the centroids of the imidazole and pyridine rings of neighbouring mol-ecules.

| S-EPMC3051707 | biostudies-literature

1-(4-Methyl-phenyl-sulfon-yl)-2-{[3-methyl-4-(2,2,2-tri-fluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-1,3-benzimidazole.

Project description:In the title compound, C23H20F3N3O3S2, the benzo-imidazole unit makes dihedral angles of 5.02?(1) and 76.42?(1)°, respectively, with the pyridine and methyl-benzene rings; the dihedral angle between the pyridine and methyl-benzene rings is 72.19?(1)°. In the crystal, mol-ecules are connected by weak C-H?F, C-H?O and C-H?N hydrogen bonds. Weak C-H?? inter-actions and ?-? stacking [centroid-centroid distance = 3.6485?(14)?Å] are also observed. The overall packing shows a three-dimensional architecture. The crystal structure contains a void of 51?Å(3), but no solvent mol-ecule (hexane or ethyl acetate) is located within it.

| S-EPMC3885087 | biostudies-other

Bis(2-{[3-methyl-4-(2,2,2-trifluoro-eth-oxy)-2-pyrid-yl]methyl-sulfan-yl}-1H,3H-benzimidazolium) 2,5-dichloro-3,6-dioxocyclo-hexa-1,4-diene-1,4-diolate.

Project description:The title salt, 2C(16)H(15)F(3)N(3)OS(+)·C(6)Cl(2)O(4) (2-), is composed of two independent cations of a lansoprazole {systematic name 2-([3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl)-1H-benzo[d]imidazole} inter-mediate and a dianion of chloranilic acid. In the cations of the lansoprazole inter-mediate, the dihedral angles between the least-squares planes of the pyridine and benzimidazole rings are 11.1 (6) and 13.1 (5)°, respectively. The dihedral angles between the mean plane of the benzene ring in the chloranilic acid dianion and the pryidine and benzimidazole rings of the two lansoprazole inter-mediate groups are 71.8 (1)/80.5 (7) and 74.2 (4)/74.8 (6)°. In addition to ionic bond inter-actions, the lansoprazole inter-mediate and chloranilic ions are connected by strong N-H⋯O hydrogen bonds, which produce a set of extended O-H⋯O-H⋯O-H chains along the b axis in the (011) plane. In addition, weak C-H⋯O, C-H⋯F, N-H⋯Cl and π-π [centroid-centroid distances = 3.5631 (15), 3.8187 (13), 3.7434 (17) and 3.842 (2) Å] inter-molecular inter-actions are observed, which contribute to crystal packing stability.

| S-EPMC2979375 | biostudies-literature

2-Amino-4-methyl-pyridinium trifluoro-acetate: a monoclinic polymorph.

Project description:The title salt, C(6)H(9)N(2) (+)·C(2)F(3)O(2) (-), is a monoclinic polymorph of a previously reported structure [Hemamalini & Fun (2010). Acta Cryst. E66, o781-o782]. In the crystal structure, the cations and anions are linked by two different types of N-H⋯O hydrogen bonds, forming cation-anion pairs. These pairs are hydrogen bonded to neighbouring pairs via another N-H⋯O hydrogen bonds involving an H atom of the NH(2) group and one of the O atoms of the COO(-) group into a chain extended along the b axis.

| S-EPMC2983996 | biostudies-literature

Diethyl [2,2,2-trifluoro-1-phenyl-sulfonyl-amino-1-(trifluoro-meth-yl)eth-yl]phospho-nate.

Project description:The title compound, C(13)H(16)F(6)NO(5)PS, is of inter-est with respect to inhibition of serine hydro-lases. Its structure contains a 1.8797 (13) Å P-C bond and two inter-molecular N-H⋯O=P hydrogen bonds, resulting in centrosymmetric dimers. An intra-molecular N-H⋯O=P hydrogen bond is also present.

| S-EPMC2600860 | biostudies-literature

5,5'-Bis[(2,2,2-trifluoro-eth-oxy)meth-yl]-2,2'-bipyridine.

Project description:The complete molecule of the title compound, C(16)H(14)F(6)N(2)O(2), is generated by crystallographic inversion symmetry, which results in two short intramolecular C-H⋯N hydrogen-bond contacts per molecule. In the crystal, aromatic π-π stacking [centroid-centroid distance = 3.457 (2) Å] and weak C-H⋯π inter-actions occur. A short H⋯H [2.32 (3) Å] contact is present.

| S-EPMC3051693 | biostudies-literature

A centrosymmetric monoclinic polymorph of N,N-bis-(pyridin-3-yl-methyl-idene)benzene-1,4-diamine.

Project description:The complete molecule of the title compound, C(18)H(14)N(4), is generated by the application of a centre of inversion. The dihedral angle between the central benzene ring and the pyridine ring is 31.88 (7)°. In the crystal, mol-ecules are stacked in columns along the c axis and several inter-molecular π-π inter-actions are present between the six-membered rings, the shortest centroid-centroid distance being 3.937 (2) Å. The structure reported herein represents a centrosymmetric polymorph of the previously reported non-centrosymmetric (P2(1)) form [Kim et al. (2005 ▶). Bull. Korean Chem. Soc.26, 892-898].

| S-EPMC3200937 | biostudies-literature

4,5,6,7-Tetra-chloro-2-(2,2,2-trifluoro-eth-yl)isoindoline-1,3-dione.

Project description:In the title compound, C(10)H(2)Cl(4)F(3)NO(2), the isoindoline ring system is almostplanar, the maximum atomic deviation being 0.064?(2)?Å. The C-C bond of the ethyl-ene group is twisted with respect to the isoindoline plane by a dihedral angle of 59.58?(12)°. In the crystal, weak inter-molecular C-H?F hydrogen bonding links the mol-ecules into supra-molecular chains running along the a axis. A short inter-molecular Cl?O contact of 2.950?(3)?Å is also observed.

| S-EPMC3006784 | biostudies-literature

A monoclinic polymorph of 1,2-bis-[(1-methyl-1<i>H</i>-tetra-zol-5-yl)sulfan-yl]ethane (BMTTE).

Project description:The synthesis and crystal structure of a monoclinic (P21/c) polymorph of the title compound, C6H10S2N8, are reported. The mol-ecule has pseudo-twofold rotational symmetry, with the tetra-zole rings being inclined to one another by 5.50 (6)°. In the crystal, mol-ecules are linked by C-H⋯N hydrogen bonds, forming chains propagating along [101] and enclosing R22(20) ring motifs. The chains are linked by offset π-π inter-actions involving the tetra-zole rings [inter-centroid distances vary from 3.3567 (7) to 3.4227 (7) Å], forming layers parallel to the ac plane. The crystal structure of the triclinic polymorph (P [Formula: see text]) has been described previously [Li et al. (2011 ▸). Acta Cryst. E67, o1669].

| S-EPMC5730309 | biostudies-literature

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