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1.  2-Methyl­sulfanyl-1,2,4-triazolo[1,5-a]quinazoline-5(4H)-thione 
In the title compound, C10H8N4S2, comprising fused six-, six- and five-membered rings, the mol­ecule is close to being planar (r.m.s. deviation of the non-H atoms = 0.041 Å). The S-bound methyl group is folded away from the single N atom of the triazole ring and the NH group of the six-membered ring, allowing for the formation of centrosymmetric eight-membered {⋯HNCN}2 synthons in the crystal. The resulting inversion dimers are connected into supra­molecular stacks aligned along the b-axis direction by π–π inter­actions [centroid–centroid distances = 3.6531 (12) and 3.7182 (12) Å].
doi:10.1107/S1600536813004881
PMCID: PMC3588520  PMID: 23476605
2.  2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole 
The mol­ecule of the title thia­diazole derivative, C11H11N3O2S2, has a butterfly-like structure and the whole mol­ecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The mol­ecule is disordered in such a way that the 3-methyl-4-nitro­phenyl units of the major and minor components are approximately related by 180° rotation around the C—N bond axis. The dihedral angle between the 1,3,4-thia­diazole and benzene rings is 70.8 (4)° in the major component and 74.9 (6)° in the minor component. In the crystal, mol­ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter­molecular C—H⋯O and C—H⋯π inter­actions and a short C⋯O contact [3.005 (7) Å] are present.
doi:10.1107/S1600536810052505
PMCID: PMC3050181  PMID: 21522706
3.  (E)-5-(3,5-Dimethyl­phen­yl)-N-[4-(methyl­sulfan­yl)benzyl­idene]-1,3,4-thia­diazol-2-amine 
The title compound, C18H17N3S2, was synthesized by the reaction of 5-(3,5-dimethyl­phen­yl)-1,3,4-thia­diazol-2-amine and 4-(methyl­sulfan­yl)benzaldehyde. An intra­molecular C—H⋯S hydrogen bond results in the formation of a planar (r.m.s. deviation = 0.003 Å) five-membered ring. In the crystal structure, inter­molecular C—H⋯N hydrogen bonds link the mol­ecules to form layers parallel to (011).
doi:10.1107/S1600536810001558
PMCID: PMC2979762  PMID: 21579829
4.  2-Methyl­sulfanyl-9H-1,3,4-thia­diazolo[2,3-b]quinazolin-9-one 
In the title compound, C10H7N3OS2, the 16 non-H atoms are almost planar (r.m.s. deviation = 0.037 Å) and the S-bound methyl group is syn to the ketone O atom. In the crystal, centrosymmetrically related mol­ecules are connected by pairs of C—H⋯O inter­actions between the ketone O and methyl H atoms. The dimeric aggregates are connected into a linear supra­molecular chain along the b axis via π–π inter­actions occurring between the five-membered and benzene rings [centroid–centroid distance = 3.6123 (9) Å]. The chains assemble into layers in the bc plane via S⋯S inter­actions involving the endocyclic S atoms [S⋯S = 3.4607 (6) and 3.4792 (6) Å].
doi:10.1107/S1600536812026189
PMCID: PMC3393945  PMID: 22798810
5.  7-[4-(4-Fluoro­phen­yl)-2-methyl­sulfanyl-1H-imidazol-5-yl]tetra­zolo[1,5-a]pyridine 
The crystal structure of the title compound, C15H11FN6S, forms a three-dimensional network stabilized by π–π inter­actions between the imidazole core and the tetra­zole ring of the tetra­zolopyridine­unit; the centroid–centroid distance is 3.627 (1) Å. The crystal structure also displays bifurcated N—H⋯(N,N) hydrogen bonding and C—H⋯F inter­actions. The former involve the NH H atom of the imidazole core and the tetra­zolopyridine N atoms, while the latter involve a methyl H atom, of the methyl­sulfanyl group, and the 4-fluoro­phenyl F atom. In the mol­ecule, the imidazole ring makes dihedral angles of 40.45 (9) and 17.09 (8)°, respectively, with the 4-fluoro­phenyl ring and the tetra­zolopyridine ring mean plane.
doi:10.1107/S1600536810002680
PMCID: PMC2979910  PMID: 21579866
6.  5-(4,5-Diiodo-1,3-dithiol-2-yl­idene)-4′,5′-bis­(methyl­sulfan­yl)-2,2′-bi-1,3-dithiole-4(5H)-thione 
The mol­ecular skeleton of the title mol­ecule, C11H6I2S9, is nearly planar [maximum deviation 0.052 (3) Å] except for the two methyl groups. In the crystal, mol­ecules related by translation along b axis are associated into columns through π–π inter­actions between the five-membered rings, with a centroid–centroid distance of 3.593 (5) Å. Inter­action between adjacent columns is accomplished by short S⋯I contacts of 3.2099 (4) Å.
doi:10.1107/S1600536809042573
PMCID: PMC2970979  PMID: 21578421
7.  (OC-6-33)-(2,2′-Bipyridine-κ2 N,N′)trimeth­yl(2-methyl­sulfanyl-2-thia­zoline-κN)platinum(IV) tetra­fluoridoborate 
The asymmetric unit of the title complex, [Pt(CH3)3(C10H8N2)(C4H7NS2)]BF4, contains two crystallographically independent mol­ecules. The PtIV atom in each complex cation exhibits a distorted octa­hedral coordination geometry, built up by three methyl ligands in a facial binding fashion, a bipyridine ligand and a monodentately N-bound 2-methyl­sulfanyl-2-thia­zoline ligand (configuration index: OC-6–33). In the crystal structure, weak inter­molecular C—H⋯F hydrogen bonds are found between the complex cations and BF4 − anions.
doi:10.1107/S1600536810027546
PMCID: PMC3007407  PMID: 21588173
8.  2-(5-Isopropyl-3-methyl­sulfanyl-1-benzofuran-2-yl)acetic acid 
There are two mol­ecules in the asymmetric unit of the title compound, C14H16O3S. In the crystal structure, the carboxyl groups are involved in inter­molecular O—H⋯O hydrogen bonds, which link the mol­ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by aromatic π–π inter­actions between the furan rings of adjacent mol­ecules [centroid–centroid distance = 3.430 (4) Å] and by additional C—H⋯π and C—H⋯O inter­actions.
doi:10.1107/S1600536809021242
PMCID: PMC2969340  PMID: 21582817
9.  1,2-Bis[1-(3-methyl­sulfanyl-1,2,4-triazin-5-yl)ethyl­idene]diazane 
The mol­ecule of the title compound, C12H14N8S2, has an N—N gauche conformation. The triazine rings are nearly coplanar with respect to the imide bonds [C—C—C—N torsion angles = −15.3 (3) and −15.8 (3)°] and they are twisted by 77.88 (7)°. The overall conformation of the mol­ecule is stabilized by intra­molecular C—H⋯N hydrogen bonding. The mol­ecular packing is influenced by π–π inter­actions of the triazine systems with a shortest centroid–centroid separation of 3.5242 (12) Å.
doi:10.1107/S1600536809025033
PMCID: PMC2977495  PMID: 21583480
10.  2-(5-Cyclo­hexyl-3-methyl­sulfanyl-1-benzofuran-2-yl)acetic acid 
In the title compound, C17H20O3S, the cyclo­hexyl ring adopts a chair conformation. In the crystal, the carboxyl groups are involved in inter­molecular O—H⋯O hydrogen bonds, which link the mol­ecules into centrosymmetric dimers. These dimers are further stabilized by weak inter­molecular C—H⋯O hydrogen bonds. In addition, the crystal structure also exhibits aromatic π–π inter­actions between the furan rings of adjacent mol­ecules [centroid–centroid distance = 3.505 (2) Å, inter­planar distance = 3.385 (2) Å and slippage = 0.909 (2) Å], and inter­molecular C—H⋯π inter­actions.
doi:10.1107/S1600536811026298
PMCID: PMC3212340  PMID: 22090997
11.  6-Methyl­sulfanyl-4H-pyrimido[1,6-a]pyrimidin-4-one 
Reaction of 2-(methyl­sulfan­yl)pyrimidin-4-amine with the 5-(methoxy­vinyl­idene) derivative of Meldrum’s acid and subsequent heating of the product in Dowtherm fluid yielded the title compound, C8H7N3OS, which was proven to contain a bicyclic 4H-pyrimido[1,6-a]pyrimidine system. All non-H atoms of the mol­ecule are coplanar within 0.15 Å. The bond-length distribution in the bicyclic core shows localization of the double bonds. The geometry of the intra­molecular S⋯O 1,5-contact [2.534 (2) Å] is consistent with the existence of an attractive inter­action.
doi:10.1107/S1600536809038562
PMCID: PMC2970259  PMID: 21578009
12.  1-(5-Benzyl­sulfanyl-2,2-dimethyl-2,3-dihydro-1,3,4-thia­diazol-3-yl)-2,2-dimethyl­propan-1-one 
In the title compound, C16H22N2OS2, the S atom of the thia­diazole ring and the attached methyl groups are disordered over two orientations with a refined site-occupancy ratio of 0.641 (11):0.359 (11). The thia­diazole ring is in a twist conformation in both disorder components. The mean plane through the thia­diazole ring makes dihedral angles of 77.39 (8) (major component) and 67.45 (11)° (minor component) with the benzene ring. Intra­molecular C—H⋯N inter­actions generate two S(6) ring motifs. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds into zigzag chains parallel to the b axis.
doi:10.1107/S1600536812012639
PMCID: PMC3344160  PMID: 22606163
13.  3-Benzhydryl-1,3,4-thia­diazole-2(3H)-thione 
In the title compound, C15H12N2S2, the two phenyl rings and the planar (r.m.s. deviation = 0.002 Å) thia­diazole ring adopt a propeller conformation about the central C—H axis with H—C—C—C(phen­yl) torsion angles of 44 and 42° and an H—C—N—C(thia­diazole) torsion angle of 28°. Intra­molecular C—H⋯S and C—H⋯N contacts are observed. In the crystal, centrosymmetrically related mol­ecules associate through C—H⋯π inter­actions. These are connected into a supra­molecular chain along [101] by C—H⋯N inter­actions.
doi:10.1107/S1600536813021867
PMCID: PMC3884419  PMID: 24427045
14.  1-Tosyl-2-[(1-tosyl-1H-benzimidazol-2-yl)methyl­sulfanyl]-1H-benzimidazole 
In the title compound, C29H24N4O4S3, the two N-tosyl­benzimidazolyl unit are connected through a —S—CH2— fragment, the dihedral angle between the benzimidazole rings being 76.09 (5)°. The methyl­thio group is disordered with respect to exchange of the S and C atoms in a 0.547 (4):0.453 (4) ratio. In the crystal, C—H⋯O and C—H⋯π inter­actions connect adjacent mol­ecules into infinite layers parallel to the ab plane. The crystal packing is further stabilized by a π–π inter­action [centroid–centroid separation = 3.5187 (4) Å].
doi:10.1107/S1600536811011822
PMCID: PMC3089064  PMID: 21754370
15.  5-(4-Bromo­phen­yl)-2-(3,4-methyl­ene­dioxy­phen­yl)-3-methyl­sulfanyl-1-benzofuran 
The title compound, C22H15BrO3S, crystallizes with four mol­ecules in the asymmetric unit. The 4-bromo­phenyl rings are rotated out of the benzofuran planes, with dihedral angles for the four mol­ecules of 20.8 (2), 17.8 (2), 23.5 (4) and 23.9 (4)°. The dihedral angles between the 3,4-methyl­ene­dioxy­phenyl ring and the benzofuran plane are 13.5 (2), 7.1 (2), 18.6 (3) and 14.2 (3)° in the four mol­ecules. The crystal structure is stabilized by weak nonclassical inter­molecular C—H⋯O hydrogen bonds. The crystal structure also exhibits inter­molecular aromatic π–π inter­actions between the benzene and furan rings and between the 4-bromo­phenyl and 3,4-methyl­enedioxy­phenyl rings from mol­ecules of the same type; the centroid–centroid distances are 3.92 (1) and 3.79 (1), 3.91 (1), 3.77 (1) and 3.77 (1), and 3.79 (1) and 3.75 (1)Å in the four mol­ecules.
doi:10.1107/S1600536809038148
PMCID: PMC2970320  PMID: 21577975
16.  2-(5-Bromo-3-methyl­sulfanyl-1-benzofuran-2-yl)acetic acid 
The title compound, C11H9BrO3S, was prepared by alkaline hydrolysis of ethyl 2-(5-bromo-3-methyl­sulfanyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter­molecular O—H⋯O hydrogen bonds, which link the mol­ecules into centrosymmetric dimers. These dimers are further packed into stacks along the c axis by weak C—H⋯π inter­actions. In addition, the stacked mol­ecules exhibit a Br⋯S inter­action of 3.4787 (7) Å.
doi:10.1107/S1600536809005376
PMCID: PMC2968485  PMID: 21582220
17.  2-(4-Methyl­phen­yl)-5-[({[5-(4-methyl­phen­yl)-1,3,4-thia­diazol-2-yl]sulfan­yl}meth­yl)sulfan­yl]-1,3,4-thia­diazole 
In the title compound, C19H16N4S4, the mol­ecules exhibit a butterfly conformation, where the thia­diazole and attached benzene rings in two wings are almost coplanar, with dihedral angles of 0.8 (3) and 0.9 (3)°, respectively, while the two thia­diazole rings form a dihedral angle of 46.3 (3)°.
doi:10.1107/S1600536812007520
PMCID: PMC3297906  PMID: 22412709
18.  2,5-Bis[(3-chloro­benz­yl)sulfan­yl]-1,3,4-thia­diazole 
The complete mol­ecule of the title compound, C16H12Cl2N2S3, is generated by crystallographic twofold symmetry, with the S atom of the thiadiazole ring lying on the rotation axis. The dihedral angle between the mean planes of the 1,3,4-thia­diazole and benzene rings is 87.19 (7)°. In the crystal, mol­ecules are linked by C—H⋯N inter­actions and short S⋯S contacts [3.3389 (9) Å] occur.
doi:10.1107/S1600536812019150
PMCID: PMC3379226  PMID: 22719424
19.  2-(5-Fluoro-3-methyl­sulfanyl-1-benzofuran-2-yl)acetic acid 
The title compound, C11H9FO3S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-3-methyl­sulfanyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter­molecular O—H⋯O hydrogen bonds, which link the mol­ecules into centrosymmetric dimers. These dimers are further packed into stacks along the b axis by inter­molecular C—H⋯O and C—H⋯F inter­actions.
doi:10.1107/S160053680902594X
PMCID: PMC2977173  PMID: 21583516
20.  (2Z)-2-Fluoro-N-{4-[5-(4-fluoro­phen­yl)-2-methyl­sulfanyl-1H-imidazol-4-yl]-2-pyrid­yl}-3-phenyl­acrylamide 
The asymmetric unit of the title compound, C24H18F2N4OS, contains two crystallographically independent mol­ecules, A and B, which are linked into two chains of A and B mol­ecules by inter­molecular N—H⋯O hydrogen bonds. The three-dimensional network is stabilized by π–π inter­actions between the pyridine rings and phenyl rings of different residues, with centroid–centroid distances of 3.793 (1) and 3.666 (2) Å. The mol­ecular conformation is stabilized by intra­molecular N—H⋯F hydrogen bonds (2.15/2.15Å). The imidazole rings make dihedral angles of 39.5 (2)/38.5 (2) and 31.8 (2)/33.2 (2)° with the 4-fluoro­phenyl rings and the pyridine rings, respectively. The methyl group of molecule A is disorderd in a 0.60:0.40 ratio.
doi:10.1107/S1600536809051010
PMCID: PMC2971986  PMID: 21578977
21.  2-(5,7-Dimethyl-3-methyl­sulfanyl-1-benzofuran-2-yl)acetic acid 
The title compound, C13H14O3S, was prepared by alkaline hydrolysis of ethyl 2-(5,7-dimethyl-3-methyl­sulfanyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter­molecular O—H⋯O hydrogen bonds, which link the mol­ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by weak C—H⋯π inter­actions.
doi:10.1107/S1600536808022988
PMCID: PMC2962211  PMID: 21203292
22.  2-(3-Methyl­sulfanyl-5-propyl-1-benzofuran-2-yl)acetic acid 
The title compound, C14H16O3S, was prepared by alkaline hydrolysis of ethyl 2-(3-methyl­sulfanyl-5-propyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter­molecular O—H⋯O hydrogen bonds, which link the mol­ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by weak C—H⋯π inter­actions.
doi:10.1107/S1600536809012124
PMCID: PMC2977689  PMID: 21584032
23.  5-[(4-Meth­oxy­benz­yl)sulfan­yl]-2-methyl-1,3,4-thia­diazole 
The title mol­ecule, C11H12N2OS2, is twisted with a dihedral angle of 83.63 (12)° between the 1,3,4-thia­diazole and benzene rings. The meth­oxy group deviates slightly from the attached benzene ring, with a C—C—O—C torsion angle of 4.2 (4)°. In the crystal, mol­ecules are linked by weak C—H⋯N inter­actions and stacked along the c axis.
doi:10.1107/S1600536810051858
PMCID: PMC3050388  PMID: 21522670
24.  2-(3-Fluoro­phen­yl)-3-methyl­sulfanyl-5-phenyl-1-benzofuran 
In the title compound, C21H15FOS, the dihedral angles between the mean plane of the benzofuran fragment and the pendant 3-fluoro­phenyl and phenyl rings are 1.76 (5) and 32.29 (5)°, respectively. In the crystal, mol­ecules are linked by a slipped π–π inter­action between the furan and benzene rings of neighbouring mol­ecules [centroid–centroid distance = 3.665 (2) Å, inter­planar distance = 3.391 (2) Å and slippage = 1.390 (2) Å].
doi:10.1107/S1600536811042541
PMCID: PMC3247405  PMID: 22220023
25.  3-Methyl-4-{(E)-[4-(methyl­sulfan­yl)benzyl­idene]amino}-1H-1,2,4-triazole-5(4H)-thione 
In the title mol­ecule, C11H12N4S2, the dihedral angle between the triazole and benzene rings is 21.31 (5)°. A weak intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. In the crystal, pairs of N—H⋯S hydrogen bonds form inversion dimers. In addition, π–π inter­actions are observed between the benzene rings, with a centroid–centroid separation of 3.7599 (11) Å.
doi:10.1107/S1600536813009690
PMCID: PMC3648251  PMID: 23723871

Results 1-25 (364845)