Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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.

ABSTRACT: 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)°.

SUBMITTER: Ma JJ

PROVIDER: S-EPMC3393286 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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.

Ma Jin-Ju JJ Qi Ming-Hui MH Hong Ming-Huang MH Lu Jie J Ren Guo-Bin GB

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

In the crystal structure of the title compound, C₁₆H₁₄F₃N₃OS·C₃H₈O, 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)°. ...[more]

PMID: 22807843

Similar Datasets

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

Project description: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.

| S-EPMC3393285 | 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 ?-? 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

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

1-Meth-oxy-2-methyl-propan-2-aminium 2,2,2-trifluoro-acetate.

Project description:In the title salt, C(5)H(14)NO(+)·C(2)F(3)O(2) (-), the cation and anion are linked by N-H?O and O-H?N hydrogen bonds, generating a three-dimensional network.

| S-EPMC2979497 | 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 ?-? 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

9-(Methyl-sulfan-yl)acridinium trifluoro-methane-sulfonate.

Project description:In the crystal structure of the title compound, C(14)H(12)NS(+)·CF(3)SO(3) (-), N-H?O hydrogen bonds link cations and anions into ion pairs. Inversely oriented ion pairs form stacks through multidirectional ?-? inter-actions among the acridine units. The crystal structure features a network of C-H?O inter-actions among stacks and also long-range electrostatic inter-actions among ions. In the packing of the mol-ecules, the acridine units are nearly parallel in stacks or inclined at an angle of 33.07?(2)° in the four adjacent stacks with which they inter-act via weak C-H?O inter-actions. The methyl-sulfanyl group is twisted through an angle of 60.53?(2)° with respect to the acridine ring.

| S-EPMC2968655 | biostudies-literature

2,2,2-Trifluoro-1-[3-(2,2,2-trifluoro-acet-yl)azulen-1-yl]ethanone.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(14)H(6)F(6)O(2), in which the azulene systems possess an almost planar geometry with maximum deviations of 0.0438?(15) and 0.0396?(14)?Å. Besides intra- and inter-molecular C-H?O and C-H?F inter-actions, the structure displays three F?F contacts [2.793?(2), 2.8820?(17) and 2.9181?(16)?Å]. Furthermore, a characteristic azulene ?-stacking is observed with an alternating sequence of electron-rich five-membered rings and electron-deficient seven-membered rings [centroid-centroid distances = 3.5413?(12), 3.6847?(12), 3.5790?(12) and 3.7718?(12)?Å].

| S-EPMC3120490 | biostudies-literature

3-Ethyl-4-phen-oxy-1-(2,2,2-trifluoro-eth-yl)-1H-pyrazol-5-ol.

Project description:The title compound, C(13)H(13)F(3)N(2)O(2), crystallizes with two independent mol-ecules in the asymmetric unit, with different conformations of their ethyl side chains. The dihedral angles formed between the 1H-pyrazole and benzene rings in the two mol-ecules are 79.44?(6) and 77.81?(6)°. In the crystal, mol-ecules are linked by O?H-N hydrogen bonds into chains propagating along [001] and the packing is further stabilized by ?-? inter-actions [centroid-centroid separations = 3.5409?(10) and 3.6335?(10)?Å].

| S-EPMC3007551 | biostudies-literature

2-Bromo-2-methyl-1-[4-(methyl-sulfan-yl)phen-yl]propan-1-one.

Project description:In the title compound, C(11)H(13)BrOS, the thio-ether unit and the phenyl ring adopt an essentially planar conformation, with a maximum deviation of 0.063?Å. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, extending in zigzag chains along the b axis. A weak intra-molecular C-H?Br hydrogen bond is also observed, which forms an S(6) ring motif.

| S-EPMC3379344 | biostudies-literature

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 ?-? [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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data