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1.  1-[5-(2H-1,3-Benzodioxol-5-yl)-3-(4-methyl­phen­yl)-2-pyrazolin-1-yl]ethanone 
In the title compound, C19H18N2O3, the pyrazoline ring is close to being planar (r.m.s. deviation = 0.035 Å) and subtends dihedral angles of 2.11 (8) and 82.63 (8)° with the p-tolyl and benzene rings, respectively. In the crystal, C—H⋯O and C—H⋯N hydrogen bonds link the mol­ecules, forming a three-dimensional network. A weak C—H⋯π inter­action involving the benzene ring is also observed.
doi:10.1107/S1600536813008817
PMCID: PMC3648258  PMID: 23723878
2.  3-(4-Methyl­phen­yl)-4-[(thio­semi­carba­zono)meth­yl]-1,2,3-oxa­diazol-3-ium-5-olate 1,4-dioxane hemisolvate 
The asymmetric unit of the title compound, C11H11N5O2S·0.5C4H8O2, contains one 3-(p-tol­yl)sydnone 4-thio­semi­carba­zone mol­ecule and a half mol­ecule of 1,4-dioxane, which lies abount an inversion centre. The sydnone ring is almost planar, with a maximum deviation of 0.002 (1) Å, and forms a dihedral angle of 46.31 (5)° with the benzene ring. In the crystal, the two components are linked into a tape along [01-1] by N—H⋯O and N—H⋯S hydrogen bonds. The crystal structure is further stabilized by C—H⋯O and C—H⋯π inter­actions, forming a three-dimensional network.
doi:10.1107/S1600536813008805
PMCID: PMC3648259  PMID: 23723879
3.  Bis­(3,5-diamino-4H-1,2,4-triazol-1-ium) 3,4-dioxocyclo­butane-1,2-diolate 
The asymmetric unit of the title compound, 2C2H6N5 +·C4O4 2−, contains two 3,5-diamino-4H-1,2,4-triazolium cations and one squarate dianion. The squaric acid mol­ecule donated one H atom to each of the two 3,5-diamino-1,2,4-triazole mol­ecules at their N atoms. The squaric acid dianion has four C—O bonds which are shorter than a normal single C—O bond (1.426 Å) and are slightly longer than a normal C=O bond (1.23 Å), which indicates the degree of electron delocalization in the dianion. In the crystal, the cations and dianions are linked by N—H⋯N and N—H⋯O hydrogen bonds into a three-dimensional network.
doi:10.1107/S160053681300322X
PMCID: PMC3588514  PMID: 23476545
4.  (2E)-1-[2,3-Dichloro-6-methyl-5-(trifluoro­meth­yl)phen­yl]-2-(1-phenyl­ethyl­idene)hydrazine 
The title compound, C16H13Cl2F3N2, exists in an E conformation with respect to the C=N bond [1.2952 (11) Å] and the C—N—N=C torsion angle is 175.65 (8)°. The dihedral angle between the benzene rings is 42.09 (4)°. An intra­molecular C—H⋯F hydrogen bond generates an S(6) ring. In the crystal, the mol­ecules are linked into [101] chains by C—H⋯F hydrogen bonds.
doi:10.1107/S1600536812042419
PMCID: PMC3515280  PMID: 23284500
5.  2-(4-Meth­oxy­phenyl)-2-oxoethan­aminium chloride 
In the cation of the title compound, C9H12NO2 +·Cl−, the dihedral angle between the 2-oxoethanaminium N—C—C(=O)– plane [maximum deviation = 0.0148 (12) Å] and the benzene ring is 7.98 (8)°. The meth­oxy group is approximately in-plane with the benzene ring, with a C—O—C—C torsion angle of −2.91 (18)°. In the crystal, the cations and chloride anions are connected by N—H⋯Cl and C—H⋯Cl hydrogen bonds, forming a layer parallel to the bc plane. A C—H⋯π inter­action further links the layers.
doi:10.1107/S1600536812039645
PMCID: PMC3470349  PMID: 23125762
6.  2-Cyclo­pentyl­idenehydrazine­carboxamide 
The asymmetric unit of the title compound, C6H11N3O, consists of two independent mol­ecules in which the cyclo­pentane rings adopt envelope conformations with CH2 grouping as the flap and the semicarbazone groups are essentially planar, with maximums deviation of 0.0311 (12) and 0.0285 (12) Å. In the crystal, N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules to form sheets lying parallel to the ab plane.
doi:10.1107/S1600536812034599
PMCID: PMC3435698  PMID: 22969569
7.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one 
In the title compound, C19H18BrFN2O, the benzene rings form dihedral angles of 5.38 (7) and 85.48 (7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849 Å), which approximates to an envelope conformation with the –CH2– group as the flap. The dihedral angle between the benzene rings is 82.86 (7)°. In the crystal, C—H⋯F and C—H⋯O hydrogen bonds link the mol­ecules to form inversion dimers and together these generate chains along [011]. The crystal packing also features C—H⋯π inter­actions.
doi:10.1107/S1600536812034368
PMCID: PMC3435682  PMID: 22969553
8.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title mol­ecule, C17H14BrFN2O, the benzene rings form dihedral angles of 6.58 (6) and 85.31 (6)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0231 Å). The latter ring is planar with a maximum deviation of 0.032 (1) Å The dihedral angle between the benzene rings is 78.75 (6)°. In the crystal, weak C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into corrugated layers parallel to the ab plane.
doi:10.1107/S1600536812033351
PMCID: PMC3415024  PMID: 22905011
9.  N-(4-Chloro­phen­yl)-2,2-diphenyl­acetamide 
In the title compound, C20H16ClNO, an S(6) ring motif is formed via an intra­molecular C—H⋯O hydrogen bond. The chloro-substituted benzene ring is almost perpendicular to the benzene rings, forming dihedral angles of 87.33 (9) and 88.69 (9)°. The dihedral angle between the benzene rings is 87.17 (9)°. In the crystal, mol­ecules are linked into chains parallel to the c axis by inter­molecular N—H⋯O hydrogen bonds. The crystal packing also features weak C—H⋯π inter­actions involving the chloro-substituted ring.
doi:10.1107/S1600536812032965
PMCID: PMC3414999  PMID: 22904986
10.  1-[2,6-Dichloro-4-(trifluoro­meth­yl)phen­yl]-3,4-dimethyl­pyrano[2,3-c]pyrazol-6(1H)-one 
In the title compound, C15H9Cl2F3N2O2, the 1,6-dihydro­pyrano[2,3-c]pyrazole ring system is almost planar, with a maximum deviation of 0.0226 (14) Å, and forms a dihedral angle of 69.90 (6)° with the benzene ring. In the crystal, mol­ecules are linked into a helical chain along the c axis by C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812029789
PMCID: PMC3414285  PMID: 22904818
11.  N′-[(E)-4-Chloro­benzyl­idene]pyridine-4-carbohydrazide monohydrate 
The asymmetric unit of the title compound, C13H10ClN3O·H2O, consists of two crystallographically independent Schiff base mol­ecules which exist in an E conformation with respect to the C=N double bond, and two independent water mol­ecules. In the crystal, the Schiff base and water mol­ecules are linked into a three-dimensional network via N—H⋯O, O—H⋯N, O—H⋯O and C—H⋯O hydrogen bonds. The crystal studied was a pseudo-merohedral twin with twin law (101 0-10 00-1) and a component ratio of 0.792 (2):0.208 (2).
doi:10.1107/S1600536812029121
PMCID: PMC3394078  PMID: 22798943
12.  (2E)-1-(4,4′′-Difluoro-5′-meth­oxy-1,1′:3′,1′′-terphenyl-4′-yl)-3-(2-fluoro­phen­yl)prop-2-en-1-one 
In the title compound, C28H19F3O2, the central benzene ring forms dihedral angles of 48.69 (6), 60.93 (6) and 42.06 (6)° with the fluoro­benzene rings. In the crystal, inter­molecular C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules, forming an undulating two-dimensional network parallel to the bc plane. C—H⋯π inter­actions further consolidate the crystal packing.
doi:10.1107/S1600536812024981
PMCID: PMC3393293  PMID: 22807850
13.  (2E)-3-(4-Cyano­phen­yl)-1-(4,4′′-difluoro-5′-meth­oxy-1,1′:3′,1′′-terphenyl-4′-yl)prop-2-en-1-one 
In the title compound, C29H19F2NO2, the central benzene ring forms a dihedral angle of 56.92 (12)° with the cyano­benzene ring and dihedral angles of 40.91 (12) and 44.76 (12)° with the two fluoro­benzene rings. In the crystal, C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into sheets lying parallel to the ab plane. The crystal packing also features C—H⋯π inter­actions involving the central benzene ring.
doi:10.1107/S1600536812023124
PMCID: PMC3379440  PMID: 22719638
14.  N-(3-Chloro-4-fluoro­phen­yl)acetamide 
In the title compound, C8H7ClFNO, the dihedral angle between the benzene ring and the acetamide side chain is 5.47 (6)°. An S(6) ring motif is formed via an intra­molecular C—H⋯O hydrogen bond. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into C(4) chains along [001].
doi:10.1107/S160053681201416X
PMCID: PMC3344482  PMID: 22590244
15.  Diethyl 4-[5-(4-chloro­phen­yl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
In the title compound, C22H24ClN3O4, intra­molecular C—H⋯O and C—H⋯N hydrogen bonds form S(9) and S(7) ring motifs, respectively. The 1,4-dihydro­pyridine ring adopts a flattened boat conformation. The benzene ring makes a dihedral angle of 33.36 (6)° with the pyrazole ring. In the crystal, pairs of N—H⋯N hydrogen bonds link the mol­ecules into inversion dimers. The dimers are stacked in column along the a axis through N—H⋯O and C—H⋯N hydrogen bonds. The crystal packing also features C—H⋯π inter­actions involving the pyrazole ring.
doi:10.1107/S160053681201344X
PMCID: PMC3344438  PMID: 22590200
16.  2-(8-Bromo­imidazo[1,2-a]pyridin-2-yl)-N′-[(E)-4-diethyl­amino-2-hy­droxy­benzyl­idene]acetohydrazide dihydrate 
In the title compound, C20H22BrN5O2·2H2O, the Schiff base mol­ecule exists in an E conformation with respect to the acyclic C=N bond. An S(6) ring motif is formed via an intra­molecular O—H⋯N hydrogen bond. The dihedral angle between the imidazo[1,2-a]pyridine system and the benzene ring is 84.62 (5)°. In the crystal, N—H⋯O, O—H⋯O, O—H⋯N, C—H⋯O and C—H⋯Br hydrogen bonds link the mol­ecules into a three-dimensional network. The crystal packing is further stabilized by C—H⋯π and π–π inter­actions [centroid–centroid distance = 3.5365 (7) Å].
doi:10.1107/S160053681200685X
PMCID: PMC3297878  PMID: 22412681
17.  2-[(2,4,4,6,6-Penta­chloro-1,3,5,2λ5,4λ5,6λ5-triaza­triphosphinin-2-yl)aza­nid­yl]pyridinium 
The title compound, C5H5Cl5N5P3, crystallizes as a zwitterion in which the pyridine N atom is protonated. An S(6) ring motif is formed via an intra­molecular C—H⋯N hydrogen bond. The triaza­triphosphinine ring adopts an envelope conformation, with one N atom displaced by 0.145 (1) Å from the other atoms. In the crystal, N—H⋯N and C—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers containing one R 2 2(7) ring motif and two R 2 2(8) ring motifs.
doi:10.1107/S160053681200013X
PMCID: PMC3274999  PMID: 22346944
18.  2-(4-Fluoro­phen­yl)-2-oxoethyl 4-meth­oxy­benzoate 
In the title compound, C16H13FO4, the dihedral angle between the benzene rings is 84.28 (8)°. In the crystal, C—H⋯F and C—H⋯O hydrogen bonds link the mol­ecules to form a three-dimensional network. The crystal structure is consolidated by C—H⋯π inter­actions and short F⋯F contacts [2.7748 (14) Å] also occur.
doi:10.1107/S1600536811049233
PMCID: PMC3239086  PMID: 22199934
19.  N′-[(E)-(3-Phenyl-1H-pyrazol-4-yl)methyl­idene]naphtho­[2,1-b]furan-2-carbohydrazide monohydrate 
In the title hydrate, C23H16N4O2·H2O, the pyrazole ring is approximately planar, with a maximum deviation of 0.023 (1) Å, and makes dihedral angles of 28.63 (6) and 46.44 (7)° with the naphtho­[2,1-b]furan ring system and the benzene ring, respectively, In the crystal, O—H⋯N, O—H⋯O, N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds link the mol­ecules, forming sheets lying parallel to the ab plane. The crystal structure also features C—H⋯π inter­actions involving the centroids of the pyrazole and benzene rings.
doi:10.1107/S1600536811050239
PMCID: PMC3239098  PMID: 22199946
20.  2-(4-Chloro­phen­yl)-2-oxoethyl 4-methyl­benzoate 
In the title compound, C16H13ClO3, the dihedral angle between the benzene rings is 80.74 (8)°. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules to form C(11) chains propagating in [010].
doi:10.1107/S1600536811042851
PMCID: PMC3247425  PMID: 22220043
21.  2-(4-Bromo­phen­yl)-2-oxoethyl 4-hy­droxy­benzoate 
In the title compound, C15H11BrO4, the dihedral angle between the aromatic rings is 66.77 (8)°. In the crystal, O—H⋯O, C—H⋯Br and C—H⋯O hydrogen bonds link the mol­ecules, forming layers lying parallel to (101). The crystal packing is further consolidated by C—H⋯π inter­actions and π–π stacking inter­actions [centroid–centroid distance = 3.5476 (7) Å].
doi:10.1107/S1600536811040311
PMCID: PMC3247591  PMID: 22219896
22.  2,3-Dibromo-3-(4-chloro­phen­yl)-1-(2-hy­droxy­phen­yl)propan-1-one 
In the title mol­ecule, C15H11Br2ClO2, an S(6) ring motif is formed via an intra­molecular O—H⋯O hydrogen bond. The dihedral angle formed between the chloro- and hy­droxy-substituted benzene rings is 34.10 (15)°. In the crystal, weak inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into chains along the c axis.
doi:10.1107/S1600536811036798
PMCID: PMC3201456  PMID: 22064869
23.  Ethyl 4-[3-(1H-imidazol-1-yl)propyl­amino]-3-nitro­benzoate 
In the title compound, C15H18N4O4, the 1H-imidazole ring forms a dihedral angle of 67.12 (8)° with the benzene ring. An S(6) ring motif is formed via an intra­molecular N—H⋯O hydrogen bond. In the crystal, neighbouring mol­ecules are linked by a pair of inter­molecular N—H⋯N hydrogen bonds, forming an inversion dimer. The dimers are further linked by a pair of C—H⋯O hydrogen bonds, leading to the formation of chain along [021]. A C—H⋯π inter­action involving the centroid of the benzene ring is also observed between the chains.
doi:10.1107/S1600536811036300
PMCID: PMC3201243  PMID: 22058754
24.  catena-Poly[[(triphenyl­phosphane)copper(I)]-di-μ-iodido-[(triphenyl­phosphane)copper(I)]-μ-{1,2-bis­[1-(pyridin-4-yl)ethyl­idene]hydrazine}] 
In the title coordination polymer, [Cu2I2(C14H14N4)(C18H15P)2]n, the CuI atom is coordinated by two I atoms, one P atom and one N atom in a fairly regular tetra­hedral arrangement. A crystallographic inversion centre generates a Cu2I2 diamond with a Cu–Cu separation of 3.0120 (5) Å. The complete N,N′-(1-pyridin-4-yl-ethethyl­idene)-hydrazine mol­ecule is also generated by inversion symmetry, and this bridging ligand leads to [011] polymeric chains in the crystal structure.
doi:10.1107/S1600536811036555
PMCID: PMC3201507  PMID: 22058699
25.  (E)-4-Phenyl­butan-2-one oxime 
In the title compound, C10H13NO, the C—C—C—C torsion angle formed between the benzene ring and the butan-2-one oxime unit is 73.7 (2)°, with the latter lying above the plane through the benzene ring. In the crystal, inter­molecular O—H⋯N hydrogen bonds link pairs of mol­ecules into dimers, forming R 2 2(6) ring motifs which are stacked along the a axis.
doi:10.1107/S1600536811031928
PMCID: PMC3200599  PMID: 22065139

Results 1-25 (82)