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1.  3-(2-Chloro-3,3,3-trifluoro­prop-1-en-1-yl)-2,2-dimethyl-N-[3-(trifluoro­meth­yl)phen­yl]cyclo­propane­carboxamide 
In the title mol­ecule, C16H14ClF6NO, the cyclo­propane ring forms a dihedral angle of 70.82 (18)° with the benzene ring. The torsion angles about the ethyl­ene and amide bonds are −2.2 (5) (Cl—C—C—C) and 0.8 (5)° (O—C—N—C). A supra­molecular chain propagated by glide symmetry along [001] and mediated by N—H⋯O hydrogen bonds is observed in the crystal packing.
PMCID: PMC3379330  PMID: 22719528
2.  Ethyl 1-(2-bromo­eth­yl)-3-(4-meth­oxy­phen­yl)-1H-pyrazole-5-carboxyl­ate 
In the title compound, C15H17BrN2O3, the dihedral angle between the benzene and pyrazole rings is 5.63 (2)°. The crystal packing is stabilized by weak π–π stacking inter­actions [centroid–centroid distance = 3.927 (5) Å] and inter­molecular C—H⋯O and C—H⋯Br hydrogen bonds.
PMCID: PMC3414964  PMID: 22904951
3.  1-(2-Hydr­oxy-3,4-dimethoxy­phen­yl)-2-(4-methoxy­phen­yl)ethanone 
In the title compound, C17H18O5, the pyrogallol group is almost coplanar with the mean plane of the attached carbonyl group [dihedral angle of 1.95 (13)°] and makes a dihedral angle of 56.01 (10)° with the other benzene ring. Of the three meth­oxy groups, only one is significantly twisted relative to its attached benzene ring [C—O—C—C torsion angles of 4.0 (5), 3.9 (6) and −106.3 (4)°]. Intra­molecular O—H⋯O and C—H⋯O hydrogen bonds help to establish the conformation, and the packing is consolidated by C—H⋯O inter­actions and π–π stacking interactions [centroid–centroid separation = 3.735 (2) Å].
PMCID: PMC2959998  PMID: 21581299
4.  3-[Hy­droxy(3-meth­oxy­phen­yl)methyl­idene]-2-(2-oxo-2-phenyl­eth­yl)-3,4-dihydro-2H-1λ6,2-benzothia­zine-1,1,4-trione 
In the title mol­ecule, C24H19NO6S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.180 (5) and 0.497 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The benzene rings of the benzothia­zine unit and the meth­oxy­phenyl group are almost coplanar, with the dihedral angle between the mean planes of these rings being 5.9 (2)°, while the benzene ring of the 2-oxo-2-phenyl­ethyl group is inclined at 79.68 (11) and 81.01 (10)°, respectively, to these rings. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯N inter­actions, and the crystal packing is stabilized by weak C—H⋯O hydrogen bonds.
PMCID: PMC3343951  PMID: 22590032
5.  1-(4-Meth­oxy­phen­yl)-4-(3-nitro­phen­yl)-3-phen­oxy­azetidin-2-one 
In the title compound, C22H18N2O5, the four-membered β-lactam ring is nearly planar, with a maximum deviation of 0.023 (2) Å for the N atom, and has long C—C distances of 1.525 (5) and 1.571 (5) Å. The mean plane of this group makes dihedral angles of 11.61 (19), 74.5 (2) and 72.3 (2)° with three aromatic rings. An intra­molecular C—H⋯O hydrogen bond occurs. The packing of the mol­ecules in the crystal structure is governed mainly by inter­molecular C—H⋯O hydrogen-bonding and C—H⋯π stacking inter­actions. Furthermore, a π–π inter­action [centroid–centroid distance = 3.6129 (19) Å] helps to stabilize the crystal structure.
PMCID: PMC3051763  PMID: 21523185
6.  (4-Chloro­phen­yl)[1-(4-methoxy­phen­yl)-3-(5-nitro-2-fur­yl)-1H-pyrazol-4-yl]methanone 
In the title compound, C21H14ClN3O5, an intra­molecular C—H⋯O hydrogen bond generates an S(7) ring motif and the furan and pyrazole rings are almost coplanar, making a dihedral angle of 1.98 (5)°. The pyrazole ring is inclined at dihedral angles of 47.59 (4) and 7.27 (4)° to the chloro­phenyl and methoxy­phenyl groups, respectively. The nitro group is almost coplanar to its attached furan ring [dihedral angle = 2.03 (12)°]. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. The crystal structure also features short inter­molecular O⋯N [2.8546 (12) Å] and Cl⋯O [3.0844 (9) Å] contacts as well as aromatic π–π stacking inter­actions [centroid–centroid distance = 3.4367 (6) Å].
PMCID: PMC2979246  PMID: 21579120
7.  (2,4-Dihy­droxy-6-meth­oxy­phen­yl)(3,5-dihy­droxy­phen­yl)methanone monohydrate 
The title benzophenone compound, C14H12O6·H2O, was isolated from the bark of Garcinia hombroniana Pierre (Guttiferae). The mol­ecule is twisted, the dihedral angle between the two benzene rings being 59.13 (7)°. The meth­oxy group is approximately coplanar with the attached benzene ring, with a C—O—C—C torsion angle of 1.91 (18)°. The water mol­ecule is disordered over two positions in a 0.555 (19):0.445 (19) ratio. An intra­molecular O—H⋯O hydrogen bond generates an S(6) ring motif. The crystal structure is stabilized by inter­molecular O—H⋯O hydrogen bonds. These inter­actions link the mol­ecules into sheets parallel to the ac plane. The sheets are stacked along the b axis by π–π inter­actions, with centroid–centroid distances of 3.6219 (7) Å. A weak O—H⋯π inter­action was also noted.
PMCID: PMC3201278  PMID: 22065717
8.  Tris(2-{[2-(4-meth­oxy­phen­yl)eth­yl]imino­meth­yl}phenolato-κ2 N,O 1)cobalt(III) 
In the title compound, [Co(C16H16NO2)3], the CoIII atom is six-coordinated in an irregular octa­hedral geometry by three N,O-chelating 2-{[2-(4-meth­oxy­phen­yl)eth­yl]imino­meth­yl}phenolate groups. One of the three meth­oxy group is disordered over two sets of sites with an occupancy ratio of 0.768 (5):0.232 (5). The crystal packing can be described by alternating zigzag layers of organic ligands and CoN3O3 octa­hedra along the c axis. There are no classical hydrogen bonds in the structure, but C—H⋯π inter­actions occur.
PMCID: PMC3379129  PMID: 22719350
9.  N-(4-Meth­oxy­phen­yl)-6-methyl-2-phenyl-5-{[4-(tri­fluoro­meth­yl)anilino]meth­yl}pyrimidin-4-amine 
The title compound, C26H23F3N4O, crystallizes with two symmetry-independent mol­ecules in the asymmetric unit, denoted A and B, which differ mainly in the rotation of the meth­oxy­phenyl ring. The –CF3 group of mol­ecule B is disordered by rotation, with the F atoms split over two sets of sites; the occupancy factor for the major component is 0.853 (4). The dihedral angles between the pyrimidine ring and the attached phenyl, meth­oxy­phenyl and tri­fluoro­methyl­phenyl rings are 8.1 (2), 37.5 (2) and 70.7 (2)°, respectively, in mol­ecule A, and 9.3 (2), 5.3 (2) and 79.7 (2)° in mol­ecule B. An intra­molecular N—H⋯N hydrogen bond occurs in each mol­ecule. In the crystal, two crystallographically independent mol­ecules associate into a dimer via a pair of N—H⋯N hydrogen bonds, with a resulting R 2 2(12) ring motif and π–π stacking inter­actions [centroid–centroid distance = 3.517 (4) Å] between the pyrimidine rings. For the A mol­ecules, there are inter­molecular C—H⋯O hydrogen bonds between an aryl C atom of meth­oxy­phenyl ring and a meth­oxy O atom of an adjacent mol­ecule. A similar inter­action is lacking in the B mol­ecules.
PMCID: PMC3885078  PMID: 24454254
10.  2-{(1E)-1-[(3-{(E)-[1-(2-Hy­droxy-4-meth­oxy­phen­yl)ethyl­idene]amino}-2,2-di­methyl­prop­yl)imino]­eth­yl}-5-meth­oxy­phenol 
Mol­ecules of the title compound, C23H30N2O4, are located on a crystallographic mirror plane. The mol­ecule has a curved shape with the dihedral angle formed between the two benzene rings being 55.26 (5)°. Intra­molecular O—H⋯N hydrogen bonds are noted. In the crystal, supra­molecular layers are formed in the ac plane owing to the presence of C—H⋯π inter­actions.
PMCID: PMC3201500  PMID: 22058812
11.  (E)-2,4-Dichloro-6-{1-[(2-chloro­eth­yl)imino]­eth­yl}phenol 
The title Schiff base compound, C10H10Cl3NO, was prepared by the condensation of 1-(3,5-dichloro-2-hy­droxy­phen­yl)ethanone with chloro­ethyl­amine. The imine adopts an E configuration with respect to the C=N bond. The H atom of the phenolic OH group is disordered over two positions with site occupation factors of 0.52 (7) and 0.48 (7), respectively, and the major occupancy component is involved in an intramolecular N—H⋯O hydrogen bond. The compound therefore exists in an iminium–phenolate as well as in the imino–phenol form. In the crystal, mol­ecules are connected by C—H⋯O and C—H⋯Cl hydrogen bonds and Cl⋯Cl inter­actions [3.7864 (9) Å] into a three-dimensional network. In addition, inter­molecular π–π stacking inter­actions [centroid–centroid distance = 4.4312 (9) Å] are observed.
PMCID: PMC3011393  PMID: 21589412
12.  A second monoclinic polymorph of 2-[2-(4-meth­oxy­phen­yl)hydrazinyl­idene]-1,3-diphenyl­propane-1,3-dione 
The title compound, C22H18N2O3 is the second monoclinic polymorph (P21/c) of the compound, the first being reported in space group P21 [Bertolasi et al. (1993 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 2223–2228]. In the mol­ecular structure of the title compound, the inter­planar angle between the benzoyl units is 80.04 (5)°, while the corresponding angles between the phenyl­hydrazinyl­idene and benzoyl groups are 36.11 (5) and 55.77 (2)°. A strong resonance-assisted intra­molecular N—H⋯O hydrogen bond is found. In the crystal, the entire supra­molecular structure is constructed by weak inter­molecular C—H⋯O inter­actions and an inter-ring π–π inter­action [centroid–centroid distance = 3.6088 (8) Å].
PMCID: PMC3151915  PMID: 21837198
13.  Crystal structure of methyl 6-meth­oxy-11-(4-meth­oxy­phen­yl)-16-methyl-14-phenyl-8,12-dioxa-14,15-di­aza­tetra­cyclo­[,7.013,17]hepta­deca-2(7),3,5,13(17),15-penta­ene-10-carboxyl­ate 
In the title compound, the pyran and pyrone rings adopt slightly distorted half-chair and envelope conformations, respectively. In the crystal, C—H⋯O and π–π inter­actions connect the mol­ecules, forming double layers that stack along the c-axis direction.
In the title compound, C30H28N2O6, the pyran ring adopts a slightly distorted half-chair conformation and the pyrone ring adopts an envelope conformation, with the C atom bearing the carboxyl­ate group as the flap. The pyrazole ring [maximum deviation = 0.002 (2) Å] forms a dihedral angle of 13.2 (1)° with the attached benzene ring. The near-planar atoms of the pyran ring and the pyrazole ring are close to coplanar, the dihedral angles between their mean planes being 6.4 (1)°. The dihedral angle between the pyrone ring and the benzene ring of the chromene unit is 10.7 (1)°. The mol­ecular conformation is stabilized by an intra­molecular C—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, C—H⋯O inter­actions generate supra­molecular chains propagating in [100] and these are connected into double layers that stack along the c-axis direction by weak π–π inter­actions between pyrazole rings [centroid–centroid distance = 3.801 (1) Å].
PMCID: PMC4186142  PMID: 25309159
crystal structure; conformation; crystal packing; chromene
14.  5,7-Dihy­droxy-3,6-dimeth­oxy-2-(4-meth­oxy­phen­yl)-4H-chromen-4-one monohydrate 
The title compound, C18H16O7·H2O, is a flavonoid isolated from Dodonaea viscosa­. The benzopyran ring system of the flavonoid is essentially planar [maximum deviation = 0.025 (2) Å] and inclined at 5.83 (2)° to the attached benzene ring. The water of hydration is involved in extensive hydrogen bonding, assembling the mol­ecules into a supra­molecular network via classical inter­molecular O—H⋯O hydrogen bonding. The crystal structure is further stabilized by π–π stacking inter­actions [centroid–centroid distance between benzene rings = 3.564 (3) Å].
PMCID: PMC3009314  PMID: 21588929
15.  7-(4-Methoxy­phen­yl)-5-methyl-9-phenyl-7H-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole 
The title compound, C20H16N6O, is composed of a tetra­zolo ring and a 4-methoxy­phenyl and a benzene-substituted pyrrole ring at the 7 and 9 positions fused to a pyrimidine ring in a nearly planar fashion [maximum deviation of 0.018 (1) Å for the fused ring system]. A methyl group at the 5 position is also in the plane of the hetero cyclic system. The dihedral angle between the mean planes of the benzene and 4-methoxy­phenyl rings is 40.4 (2)°. The dihedral angles between the mean planes of the pyrimidine and the benzene and 4-methoxy­phenyl rings are 15.6 (5)° and 52.6 (7)°, respectively. A weak intra­molecular C—H⋯N hydrogen bond inter­action, which forms an S(7) graph-set motif, helps to establish the relative conformations of the tetrazolo and benzene rings. In the crystal, weak inter­molecular C—H⋯O, C—H⋯π and π–π stacking inter­actions [centroid–centroid distances = 3.5270 (16), 3.5113 (16), 3.7275 (17) and 3.7866 (17) Å] link the mol­ecules into a two-dimensional array obliquely parallel to (101) and propagating along the b axis.
PMCID: PMC2980237  PMID: 21580097
16.  N-(5-Chloro-2-meth­oxy­phen­yl)benzene­sulfonamide 
In the title compound, C13H12ClNO3S, the dihedral angle between the two aromatic rings is 73.94 (9)°. An intra­molecular C—H⋯O hydrogen bond occurs. In the crystal, inter­molecular N—H⋯O hydrogen bonds connect the mol­ecules to centrosymmetric dimers, forming an R 2 2(8) ring motif. The packing is consolidated by C—H⋯O hydrogen bonds and weak π–π inter­actions [centroid–centroid distances = 3.81 (3) and 3.81 (3) Å].
PMCID: PMC3009279  PMID: 21589040
17.  2-{(E)-1-[2-(2-Nitro­phen­yl)hydrazin-1-yl­idene]eth­yl}benzene-1,3-diol mono­hydrate 
The hydrazone mol­ecule in title monohydrate, C14H13N3O4·H2O, is almost coplanar, the dihedral angle between the terminal benzene rings being 3.22 (15)°; the nitro group is coplanar with the benzene ring to which it is bonded [O—N—C—C = −2.8 (4)°]. The hy­droxy group forms an intra­molecular hydrogen bond with the imine N atom, and the conformation about the imine bond [1.305 (3) Å] is E. In the crystal, supra­molecular layers in the (203) plane are connected into a double layer via water–nitro O—H⋯O hydrogen bonds, along with π–π inter­actions [ring centroid–centroid distance = 3.7859 (19) Å].
PMCID: PMC3295529  PMID: 22412640
18.  7-(4-Meth­oxy­phen­yl)-4,9-dimethyl-N-(4-methyl­phen­yl)-5,12-diaza­tetra­phen-6-amine 
In the title compound, C32H27N3O, the fused tetra­cycilc ring system is essentially planar [r.m.s. deviation = 0.07 (7) Å]. An intra­molecular N—H⋯π(arene) inter­action and a weak intra­molecular C—H⋯N hydrogen bond may influence the mol­ecular conformation. In the crystal, weak inter­molecular C—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers, forming R 2 2(14) motifs. In addition, weak π–π stacking inter­actions with centroid–centroid distances in the range 3.578 (1)–3.739 (1) Å provide further stabilization.
PMCID: PMC3099846  PMID: 21754058
19.  3-[1-(4-Isobutyl­phen­yl)eth­yl]-4-[(E)-4-methyl­benzyl­ideneamino]-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C22H26N4S, the dihedral angles formed by the triazole ring with the two benzene rings are 87.51 (3) and 20.98 (3)°. The benzene rings are inclined at 71.88 (2)°. An intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. The crystal packing is strengthened by inter­molecular N—H⋯S hydrogen bonding and π–π stacking inter­actions between the triazole and benzene rings, with a centroid–centroid distance of 3.6618 (5) Å, together with N⋯N [2.1299 (9)–2.2121 (9) Å] short contacts and C—H⋯π inter­actions. In the crystal packing, mol­ecules are stacked along the a axis.
PMCID: PMC2960079  PMID: 21581290
20.  (2E)-1-(2-Hy­droxy-5-methyl­phen­yl)-3-(4-meth­oxy­phen­yl)prop-2-en-1-one 
In the title compound, C17H16O3, the dihedral angle between the aromatic rings is 4.59 (7)° and an intra­molecular O—H⋯O hydrogen bond generates an S(6) ring. In the crystal, adjacent mol­ecules are linked by C—H⋯O hydrogen bonds, leading to the formation of [001] supra­molecular chains. Weak C—H⋯π inter­actions consolidate the packing.
PMCID: PMC3089145  PMID: 21754540
21.  1-(4-Meth­oxy­phen­yl)-4-(4-methyl­phen­yl)-3-phen­oxy­azetidin-2-one 
The central β-lactam ring of the title compound, C23H21NO3, is almost planar (r.m.s. deviation = 0.032Å). The meth­oxy­benzene ring is almost coplanar with the β-lactam ring [dihedral angle = 1.87 (11)°], whereas the tolyl ring is almost normal to it [75.73 (12)°]. The dihedral angle between the β-lactam ring and the O-bonded phenyl ring is 51.95 (12)°. An intra­molecular C—H⋯O inter­action generates an S(6) ring. The crystal structure features inter­molecular C—H⋯O hydrogen bonds, forming layers parallel to (011), and weak C—H⋯π inter­actions. Two aromatic π–π stacking inter­actions [centroid–centroid distances = 3.6744 (12) and 3.6799 (11) Å] are also observed.
PMCID: PMC3051730  PMID: 21523012
22.  threo-2-(2,6-Dimethoxy­phen­oxy)-1-(4-eth­oxy-3-methoxy­phen­yl)propane-1,3-diol 
In the crystal structure of the title compound, C20H26O7, a lignin model compound, the asymmetric unit contains two mol­ecules which adopt almost identical overall conformations with some deviation in the region of the terminal hydroxyl groups. The two mol­ecules are linked by an inter­molecular O—H⋯O hydrogen bond. They also develop intra­molecular O—H⋯O hydrogen bonds.
PMCID: PMC2969663  PMID: 21583236
23.  3-(4-Amino­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-di­hydro-1H-pyrazole-1-carbo­thio­amide 
In the mol­ecule of title pyrazoline derivative, C17H18N4OS, the pyrazole ring adopts an envelope conformation with the flap atom, which bears the meth­oxy­phenyl substituent, displaced by 0.0750 (12) Å from the plane through the other ring atoms. The two substituted benzene rings make a dihedral angle of 70.59 (6)°. The meth­oxy group is twisted slightly with respect to the attached benzene ring [Cmeth­yl—O—C—C torsion angle = −8.84 (15)°]. An intra­molecular N—H⋯N hydrogen bond occurs. In the crystal, the pyrazoline mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds into zigzag layers parallel to the bc plane and stacked along the a axis by π–π inter­actions with centroid–centroid distances of 3.4690 (7) and 3.5792 (7) Å. C—H⋯π inter­actions are also present.
PMCID: PMC3793732  PMID: 24109319
24.  Crystal structure of 2-[4-(4-chloro­phen­yl)-1-(4-meth­oxy­phen­yl)-2-oxoazetidin-3-yl]benzo[de]iso­quinoline-1,3-dione dimethyl sulfoxide monosolvate 
In the title solvated compound, C28H19N2O4·C2H6OS, the central β-lactam ring is almost planar (r.m.s. deviation = 0.002 Å). It makes dihedral angles of 1.92 (11), 83.23 (12) and 74.90 (10)° with the meth­oxy- and chloro­phenyl rings and the ring plane of the 1H-benzo[de]iso­quinoline-1,3(2H)-dione group [maximum deviation = 0.089 (1)], respectively. An intra­molecular C—H⋯O hydrogen bond closes an S(6) ring and helps to establish the near coplanarity of the β-lactam and meth­oxy­benzene rings. In the crystal, the components are linked by C—H⋯O hydrogen bonds, C—H⋯π inter­actions and aromatic π–π stacking inter­actions [centroid-to-centroid distances = 3.6166 (10) and 3.7159 (10) Å], resulting in a three-dimensional network, The dimethyl sulfoxide solvent mol­ecule is disordered over two sets of sites in a 0.847 (2):0.153 (2) ratio.
PMCID: PMC4384601  PMID: 25878867
crystal structure; β-lactam ring; 1H-benzo[de]iso­quinoline-1,3(2H)-dione group; disorder; azetidin-2-ones
25.  Methyl 11-hy­droxy-9-[1-(4-meth­oxy­phen­yl)-4-oxo-3-phen­oxy­azetidin-2-yl]-18-oxo-10-oxa-2-aza­penta­cyclo­[,8.02,6.012,17]octa­deca-12(17),13,15-triene-8-carboxyl­ate 
In the title compound, C34H32N2O8, one of the pyrrolidine rings in the pyrrolizidine ring system adopts a twist conformation, whereas the other ring adopts an envelope conformation (C atom as flap). The five-membered ring in the indene ring system and the fused furan ring also adopt envelope conformations (C and O atoms as flaps, respectively). The β-lactam ring makes dihedral angles of 23.41 (2) and 25.98 (2)°, respectively, with the attached meth­oxy­phenyl and phen­oxy rings. The mol­ecular conformation is stabilized by an intra­molecular O—H⋯N hydrogen bond, generating an S(5) motif. In the crystal, mol­ecules are linked into C(12) chains running along the a axis by C—H⋯O hydrogen bonds. The structure is further consolidated by weak inter­molecular C—H⋯π and π–π inter­actions [centroid–centroid distance = 3.7987 (14) Å].
PMCID: PMC3393998  PMID: 22798863

Results 1-25 (235736)