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1.  Ethyl 2-[4-(morpholin-4-yl)phen­yl]-1-[3-(2-oxopyrrolidin-1-yl)prop­yl]-1H-1,3-benzimidazole-5-carboxyl­ate monohydrate 
The asymmetric unit of the title compound, C27H32N4O4·H2O, contains two independent benzimidazole-5-carboxyl­ate mol­ecules and two water mol­ecules. In both main mol­ecules, the pyrrolidine rings are in an envelope conformation with a methyl­ene C atom as the flap. The morpholine rings adopt chair conformations. Both benzimidazole rings are essentially planar, with maximum deviations of 0.008 (1) Å, and form dihedral angles of 37.65 (6) and 45.44 (6)° with the benzene rings. In one mol­ecule, an intra­molecular C—H⋯O hydrogen bond forms an S(7) ring motif. In the crystal, O—H⋯O and O—H⋯N hydrogen bonds connect pairs of main mol­ecules and pairs of water mol­ecules into two independent centrosymmetric four-compoment aggregates. These aggregates are connect by C—H⋯O hydrogen bonds leading to the formation of a three-dimensional network, which is stabilized by C—H⋯π interactions.
doi:10.1107/S1600536812039268
PMCID: PMC3470336  PMID: 23125749
2.  Ethyl 2-(4-hy­droxy-3-meth­oxy­phen­yl)-1-[3-(2-oxopyrrolidin-1-yl)prop­yl]-1H-benzimidazole-5-carboxyl­ate monohydrate 
In the title compound, C24H27N3O5·H2O, the essentially planar benzimidazole ring system [maximum deviation = 0.020 (1) Å] forms dihedral angles of 54.10 (11) and 67.79 (6)°, respectively, with the mean plane of pyrrolidin-2-one ring and the benzene ring. The pyrrolidin-2-one ring adopts an envelope conformation with one of the methylene C atoms at the flap. An intra­molecular C—H⋯π inter­action is observed. In the crystal, O—H⋯O and O—H⋯N hydrogen bonds link the two components into a double-tape structure along the a axis. The crystal packing is further stabilized by weak π–π stacking [centroid–centroid distance = 3.6632 (9) Å] and C—H⋯O inter­actions.
doi:10.1107/S1600536811052391
PMCID: PMC3254439  PMID: 22259586
3.  Ethyl 2-(1,3-benzodioxol-5-yl)-1-[3-(2-oxopyrrolidin-1-yl)prop­yl]-1H-benz­imidazole-5-carboxyl­ate 
In the title compound, C24H25N3O5, the benzimidazole and benzodioxole ring systems are each approximately planar [maximum deviations = 0.043 (1) and 0.036 (1) Å, respectively]. Their mean planes form a dihedral angle of 42.85 (4)°. The pyrrolidine ring has an envelope conformation with one of the methyl­ene C atoms forming the flap. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. The crystal packing is further stabillized by weak π–π inter­actions between the benzene rings within the benzimidazole ring system [centroid–centroid distance = 3.7955 (7) Å]. A weak C—H⋯π inter­action involving the benzodioxole ring is also present.
doi:10.1107/S1600536812001420
PMCID: PMC3275223  PMID: 22347079
4.  Ethyl 2-(4-nitro­phen­yl)-1-[3-(2-oxopyrrolidin-1-yl)prop­yl]-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C23H24N4O5, the essentially planar benzimidazole ring system [maximum deviation = 0.008 (2) Å] forms a dihedral angle of 39.22 (7)° with the attached nitro­benzene ring. The pyrrolidin-2-one ring adopts an envelope conformation with a C atom as the flap. In the crystal, mol­ecules are connected by C—H⋯O inter­actions, forming sheets propagating in (011). The crystal packing also features weak π–π stacking inter­actions [centroid–centroid = 3.6746 (12) Å].
doi:10.1107/S1600536811052408
PMCID: PMC3254415  PMID: 22259559
5.  14-Hy­droxy-11-[(E)-4-meth­oxy­benzyl­idene]-8-(4-meth­oxy­phen­yl)-5-thia-3,13-diaza­hepta­cyclo­[13.7.1.19,13.02,9.02,14.03,7.019,23]tetra­cosa-1(22),15(23),16,18,20-pentaen-10-one 
In the title compound, C36H32N2O4S, the piperidine ring adopts a chair conformation, while the five-membered pyrrolidine (with a C atom as the flap atom) and thia­zolidine (with the S atom as the flap atom) rings adopt envelope conformations. The naphthalene ring system makes dihedral angles of 18.82 (5) and 40.92 (5)° with the two meth­oxy-substituted benzene rings. In the crystal, centrosymmetrically-related mol­ecules are linked into dimers via pairs of C—H⋯O and C—H⋯N hydrogen bonds. An intra­molecular O—H⋯N hydrogen bond is also observed. The crystal structure is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S160053681104061X
PMCID: PMC3247613  PMID: 22219918
6.  Methyl 11-hy­droxy-9-[1-(4-meth­oxy­phen­yl)-4-oxo-3-phen­oxy­azetidin-2-yl]-18-oxo-10-oxa-2-aza­penta­cyclo­[9.7.0.01,8.02,6.012,17]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].
doi:10.1107/S1600536812027341
PMCID: PMC3393998  PMID: 22798863
7.  (E)-1-{4-[Bis(4-meth­oxy­phen­yl)meth­yl]piperazin-1-yl}-3-(4-eth­oxy-3-meth­oxy­phen­yl)prop-2-en-1-one 
In the mol­ecule of the title compound, C31H36N2O5, the piperazine ring displays a chair conformation. The dihedral angle between the benzene rings of the bis­(4-meth­oxy­phen­yl)methyl group is 83.42 (15)°. In the crystal, centrosymmetric­ally related mol­ecules are linked through pairs of C—H⋯O hydrogen bonds into dimers, generating an R 2 2(10) ring motif. The dimers are further connected into chains parallel to [2-10] by C—H⋯O hydrogen bonds involving the meth­oxy groups.
doi:10.1107/S1600536812012767
PMCID: PMC3344185  PMID: 22606188
8.  (2E)-3-[4-(1H-Benzimidazol-2-ylmeth­oxy)phen­yl]-1-(4-meth­oxy­phen­yl)prop-2-en-1-one 
In the title compound, C24H20N2O3, the mean plane of the benzimidazole unit makes dihedral angles of 79.88 (11) and 85.44 (12)° with the benzene and 4-meth­oxy­benzene rings, respectively. The benzene and 4-meth­oxy­benzene rings maske a dihedral angle of 16.10 (14)°. A pair of inter­molecular N—H⋯O hydrogen bonds connects adjacent mol­ecules into an inversion dimer, generating an R 2 2(26) ring motif. The crystal structure is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536811012645
PMCID: PMC3089334  PMID: 21754409
9.  Methyl 3-[(1H-benzimidazol-1-yl)meth­yl]-1-methyl-4-(4-methyl­phen­yl)-2′-oxopyrrolidine-2-spiro-3′-1-benzimidazole-3-carboxyl­ate 
In the title compound, C29H28N4O3, the pyrrolidine ring adopts a twist conformation whereas the oxindole and benzimidazole residues are approximately planar with maximum deviations of 0.159 (1) and 0.011 (1) Å, respectively. The oxindole residue is almost perpendicular to the benzimidazole residue, making a dihedral angle of 89.2 (1)°. The methyl-substituted benzene ring is oriented at angles of 47.7 (1) and 71.0 (1)°, respectively, with respect to the oxindole and benzimidazole residues. An intra­molecular C—H⋯O hydrogen bond is observed. In the crystal, mol­ecules associate via N—H⋯N hydrogen bonds, forming R 2 2(9) dimers.
doi:10.1107/S1600536810035312
PMCID: PMC2983424  PMID: 21587504
10.  (2S,4R)-4-Ammonio-5-oxopyrrolidine-2-carboxylate 
In the crystal structure of the title compound, C5H8N2O3, the mol­ecules exist in the zwitterionic form. The pyrrolidine ring adopts an envelope conformation with the unsubstituted endocyclic C atom situated at the flap. The other four endocyclic atoms are coplanar with the exocyclic carbonyl O atom, with an r.m.s. deviation from the mean plane of 0.06 Å. The carboxyl­ate substituent is located axially, while the ammonium group occupies an equatorial position. In the crystal structure, the mol­ecules are linked through N—H⋯O hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536810004277
PMCID: PMC2984054  PMID: 21580659
11.  (2E)-1-(2,6-Dichloro-3-fluoro­phen­yl)-3-(4-meth­oxy­phen­yl)prop-2-en-1-one 
There are two independent mol­ecules in the asymmetric unit of the title compound, C16H11Cl2FO2. The F atom equally populates both meta positions of the 6-dichloro-3-fluoro­phenyl ring in each mol­ecule, resulting in 0.5 occupancy for both the F and H atoms in these positions. The dihedral angle between the mean planes of the benzene rings are 77.5 (2) and 89.8 (8)°in the two mol­ecules. In the crystal, weak C—H⋯F and C—H⋯O inter­actions involving the half-occupied H and F atoms are observed. Weak π–π stacking inter­actions [centroid—centroid distance = 3.150 (2) Å] also contribute to the crystal stability.
doi:10.1107/S1600536812011841
PMCID: PMC3344105  PMID: 22606108
12.  (E)-1-{4-[Bis(4-meth­oxy­phen­yl)meth­yl]piperazin-1-yl}-3-(4-methyl­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C29H32N2O3, the piperazine ring has a chair conformation. The amide N atom is almost planar (bond angle sum = 359.5°), whereas the other N atom is clearly pyramidal (bond angle sum = 330.4°). The dihedral angle between the meth­oxy­benzene rings is 81.29 (16)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds.
doi:10.1107/S1600536811039353
PMCID: PMC3201336  PMID: 22064692
13.  Methyl 9-(4-meth­oxy­phen­yl)-19-methyl-3,12-di­aza­penta­cyclo­[10.7.0.02,10.03,8.013,18]nona­deca-1(19),13(18),14,16-tetra­ene-10-carboxyl­ate 
The title ester, C27H30N2O3, crystallizes with two independent mol­ecules in the asymmetric unit whose geometrical features are similar. In each mol­ecule, the pyrrolidine ring adopts an envelope conformation, with the fused C atom shared with the piperidine ring as the flap, and the piperidine ring adopts a chair conformation. In the crystal, C—H⋯π inter­actions link the inversion-related molecules and form a dimeric arrangement in the unit cell.
doi:10.1107/S1600536813010489
PMCID: PMC3648300  PMID: 23723920
14.  Bis[(E)-3-(4-meth­oxy­phen­yl)prop-2-enoato]triphenyl­anti­mony(V) benzene monosolvate 
The asymmetric unit of the title compound, [Sb(C6H5)3(C10H9O3)2]·C6H6, contains one organometallic mol­ecule and one benzene mol­ecule that is disordered over two sets of sites with an occupancy ratio of 0.556 (15):0.444 (15). The SbV atom is in a distorted trigonal–bipyramidal environment with the carboxyl­ate O atoms in axial positions and phenyl C atoms in the equatorial plane. As a result of additional Sb⋯O inter­actions, one of the C—Sb—C angles is widened to 140.19 (6)°.
doi:10.1107/S1600536813004674
PMCID: PMC3588489  PMID: 23476508
15.  (E)-3-(4-Meth­oxy­phen­yl)-3-[3-(4-meth­oxy­phen­yl)-1H-pyrazol-1-yl]prop-2-enal 
In the title mol­ecule, C20H18N2O3, the pyrazole ring forms a dihedral angle of 2.2 (1)° with its meth­oxy­phenyl substituent and a dihedral angle of 67.2 (1)° with the benzene substituent on the propenal unit. In the crystal, mol­ecules are connected by weak C—H⋯O hydrogen bonds, forming R 2 2(26) and R 2 2(28) cyclic dimers that lie about crystallographic inversion centres. These dimers are further linked through C—H⋯O and C—H⋯N hydrogen bonds, forming C(8), C(9), C(10) and C(16) chain motifs. These primary motifs are further linked to form secondary C 2 2(15) chains and R 2 2(18) rings.
doi:10.1107/S1600536813007678
PMCID: PMC3629636  PMID: 23634123
16.  [N,N,N′,N′-Tetra­kis(benzimidazol-2-yl­meth­yl)ethane-1,2-diamine]copper(II) sulfate monohydrate 
In the title compound, [Cu(C34H32N10)]SO4·H2O, the CuII ion is coordinated by six N atoms of a hexa­dentate N,N,N′,N′-tetra­kis(benzimidazol-2-ylmeth­yl)ethane-1,2-diamine (EDTB) ligand, in a distorted octa­hedral environment. In the crystal structure, inter­molecular N—H⋯O and weak C—H⋯O hydrogen bonds connect the cations, anions and water mol­ecules into a three-dimensional network. The O atoms of the anion are disordered over two sites with refined occupancies of 0.711 (2) and 0.289 (2).
doi:10.1107/S1600536809043517
PMCID: PMC2971061  PMID: 21578188
17.  Di-tert-butyl (2R,3R)-2-{[(2E)-3-(4-acet­yloxy-3-meth­oxy­phen­yl)prop-2-eno­yl]­oxy}-3-hy­droxy­butane­dioate 
In the title mol­ecule, C24H32O10, one tert-butyl ester group is folded towards the central benzene ring while the other is directed away. The acetyl group is almost perpendicular to the benzene ring to which it is connected [C—C—O—C torsion angle = 90.4 (12)°]. The conformation about the ethene bond [1.313 (7) Å] is E. The atoms of the benzene ring and its attached ester group and part of the hy­droxy tert-butyl ester side chain are disordered over two sets of sites in a 50:50 ratio. Linear supra­molecular chains along the a axis mediated by hy­droxy–carbonyl O—H⋯O hydrogen bonds feature in the crystal packing. The same H atom also partakes in an intra­molecular O—H⋯O inter­action.
doi:10.1107/S1600536812002784
PMCID: PMC3297296  PMID: 22412486
18.  2-(4-Meth­oxy­phen­yl)-4,5-diphenyl-1-(prop-2-en-1-yl)-1H-imidazole 
The asymmetric unit of the title compound, C25H22N2O, contains two independent mol­ecules (A and B), with significantly different conformations. In mol­ecule A, the central imidazole ring makes dihedral angles of 88.26 (10) and 12.74 (11)° with the two phenyl rings, and 22.06 (9)° with the benzene ring. In mol­ecule B, one of the phenyl rings is disordered over two sites, each having an occupancy of 0.5. Here the central imidazole ring forms dihedral angles of 79.24 (10)° with the ordered phenyl ring, and 3.5 (5) and 22.6 (5)° with the two parts of the disordered phenyl ring. The dihedral angle involving the benzene ring is 67.49 (10)°. The —N—C(H2)—C(H)—C(H2) torsion angles of the prop-1-ene group in the two mol­ecules are very similar, 0.5 (3) and 1.3 (4)° for mol­ecules A and B, respectively. The crystal structure is stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536812041979
PMCID: PMC3515219  PMID: 23284439
19.  (E)-1-{4-[Bis(4-bromo­phen­yl)meth­yl]piperazin-1-yl}-3-(4-eth­oxy-3-meth­oxy­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C29H30Br2N2O3, the piperazine ring has a chair conformation and the C=C double bond has an E conformation. The dihedral angle between the bromo­benzene rings is 79.1 (3)°. In the crystal, mol­ecules are linked through C—H⋯O and C—H⋯Br hydrogen bonds.
doi:10.1107/S1600536811052123
PMCID: PMC3254469  PMID: 22259410
20.  (E)-3-(1,3-Benzodioxol-5-yl)-1-{4-[bis­(4-meth­oxy­phen­yl)meth­yl]piperazin-1-yl}prop-2-en-1-one 
There are two crystallographically independent mol­ecules in the asymmetric unit of the title compound, C29H30N2O5, each having an E conformation about the C=C double bond. The dihedral angles between the meth­oxy­benzene rings in the two mol­ecules are 71.39 (17) and 68.64 (17)°. In the crystal, mol­ecules are linked by C—H⋯O inter­actions.
doi:10.1107/S1600536812004345
PMCID: PMC3295430  PMID: 22412541
21.  8-{[3-(3-Meth­oxy­phen­yl)-1,2,4-oxa­diazol-5-yl]meth­oxy}quinoline monohydrate 
In the title hydrate, C19H15N3O3·H2O, the three aromatic groups in the quinoline derivative are close to coplanar: the central oxa­diazole fragment makes dihedral angles of 15.7 (2)° with the benzene ring and 5.30 (14)° with the quinoline ring system. In the crystal, the organic mol­ecules are connected with water mol­ecules by pairs of O—H⋯N hydrogen bonds involving the quinoline and oxa­diazole N atoms. The mol­ecules form stacks along the a axis, neighboring mol­ecules within each stack being related by inversion and the shortest distance between the centroids of the oxa­diazole and pyridine rings being 3.500 (2) Å. Mol­ecules from neighboring stacks are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional structure.
doi:10.1107/S1600536813010271
PMCID: PMC3648286  PMID: 23723906
22.  Ethyl 1-(2-hy­droxy­eth­yl)-2-(4-meth­oxy­phen­yl)-1H-benzimidazole-5-carboxyl­ate monohydrate 
In the title mol­ecule, C19H20N2O4·H2O, the benzimidazole ring system is essentially planar [maximum deviation = 0.013 (11) Å] and is inclined to the 4-meth­oxy­phenyl ring by 30.98 (5)°. In the crystal, O—H⋯O and O—H⋯N hydrogen bonds involving the water mol­ecule link neighbouring mol­ecules, forming a two-dimensional network lying parallel to the bc plane. There are also C—H⋯π and π–π inter­actions present. The latter involve inversion-related benzimidazole rings with centroid–centroid distances of 3.5552 (8) and 3.7466 (8) Å.
doi:10.1107/S1600536812001262
PMCID: PMC3275179  PMID: 22347035
23.  Ethyl 1-[3-(2-oxopyrrolidin-1-yl)prop­yl]-2-phenyl-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C23H25N3O3, the benzimidazole ring system is essentially planar [maximum deviation = 0.0240 (18) Å]. The mean plane through this ring system forms a dihedral angle of 42.23 (7)° with the benzene ring. The pyrrolidine ring is in an envelope conformation with the flap atom disordered over two sites with occupancies of 0.813 (11) and 0.187 (11). In the crystal, weak C—H⋯O hydrogen bonds form R 2 2(10) ring motifs, which are connected by further C—H⋯O inter­actions, forming ribbons along the b axis. The crystal structure is further stabilized by weak π–π inter­actions involving the imidazole and benzene rings of the benzimidazole ring system [centroid–centroid distances = 3.6788 (11) and 3.6316 (10) Å] and weak C—H⋯π inter­actions.
doi:10.1107/S1600536811054833
PMCID: PMC3274946  PMID: 22346899
24.  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.
doi:10.1107/S1600536811038815
PMCID: PMC3201500  PMID: 22058812
25.  (E)-1-{4-[Bis(4-meth­oxy­phen­yl)meth­yl]piperazin-1-yl}-3-(3,4-dieth­oxy­phen­yl)prop-2-en-1-one ethanol disolvate 
The asymmetric unit of the title compound, C32H38N2O5·2C2H6O, contains one main mol­ecule and two solvent mol­ecules, which inter­act via inter­molecular O—H⋯O hydrogen bonds. The piperazine ring adopts a chair conformation. The crystal packing exhibits weak inter­molecular C—H⋯O hydrogen bonds and voids of 31 Å3.
doi:10.1107/S1600536811055796
PMCID: PMC3274991  PMID: 22346936

Results 1-25 (98539)