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1.  Methyl 2,6-bis­[(5-chloro-4,6-dimeth­oxy­pyrimidin-2-yl)­oxy]benzoate 
In the title compound, C20H18Cl2N4O8, the two pyrimidine rings are inclined at dihedral angles of 66.68 (5) and 71.91 (6)° with respect to the central benzene ring. In the crystal structure, inter­molecular C—H⋯N hydrogen bonds link neighbouring mol­ecules into a ribbon-like structure along the b axis. The ribbons are inter­connected into a two-dimensional network parallel to the bc plane by short inter­molecular Cl⋯Cl [3.4427 (6) Å] and Cl⋯O [3.1420 (9) and 3.1750 (11) Å] inter­actions. The crystal structure is further stabilized by inter­molecular π–π inter­actions [centroid–centroid distance 3.4552 (8) Å] involving the pyrimidine rings.
PMCID: PMC3006847  PMID: 21588066
2.  Methyl 2-{N-[2-(2,4-dichloro­phen­oxy)acet­yl]-4-[(4,6-dimeth­oxy­pyrimidin-2-yl)­oxy]anilino}propano­ate 
In the title mol­ecule, C24H23Cl2N3O7, the central benzene ring forms dihedral angles of 65.71 (1) and 44.42 (1)° with the pyrimidine ring and the terminal benzene ring, respectively. In the crystal, molecules are linked via C—H⋯O hydrogen bonds.
PMCID: PMC3393314  PMID: 22807871
3.  N-(4,6-Dimeth­oxy­pyrimidin-2-yl)-2-(3-methyl­phen­yl)acetamide 
In the title compound, C15H17N3O3, the dihedral angle between the pyrimidine and benzene rings is 87.0 (7)°. In the crystal, mol­ecules are linked into inversion dimers with R 2 2(8) graph-set motifs by a pair of N—H⋯O hydrogen bonds. Weak C—H⋯O hydrogen bonds and inter­molecular π–π inter­actions [centroid–centroid distance = 3.544 (1) Å] are also observed.
PMCID: PMC3254559  PMID: 22259508
4.  Methyl 2,6-bis­[(5-bromo-4,6-dimeth­oxy­pyrimidin-2-yl)­oxy]benzoate 
In the title compound, C20H18Br2N4O8, the inter­planar angle of the pyrimidine rings is 75.1 (2)°. The central benzene ring is inclined at inter­planar angles of 66.5 (2) and 71.9 (2)° with respect to the two pyrimidine rings. In the crystal structure, adjacent mol­ecules are connected into two-mol­ecule-thick arrays parallel to the bc plane via short Br⋯Br [3.5328 (12) Å] and Br⋯O [3.206 (3) and 3.301 (4) Å] inter­actions. A weak inter­molecular π–π aromatic stacking inter­action [centroid–centroid distance = 3.526 (3) Å] is also observed.
PMCID: PMC3006963  PMID: 21588067
5.  2-[(4,6-Dimeth­oxy­pyrimidin-2-yl)­oxy]benzaldehyde 
In the title compound, C13H12N2O4, the dihedral angle between the benzene and pyrimidine rings is 55.57 (13)°. The carbonyl group and the two methoxyl groups are approximately coplanar with the benzene ring and pyrimidine ring; the C—C—C—O, C—O—C—N and C—O—C—C torsion angles being −6.1 (5), −4.8 (4) and 179.9 (3)°, respectively. In the crystal, mol­ecules are linked via C—H⋯O inter­actions, forming chains propagating along [110].
PMCID: PMC3275181  PMID: 22347037
6.  (RS)-(2-Bromo-4-fluoro­anilino)[2-(4,6-dimethoxy­pyrimidin-2-yl­oxy)phen­yl]acetonitrile 
In the title compound, C20H16BrFN4O3, the pyrimidine and 2-bromo-4-fluoro­phenyl rings are twisted away from the central benzene ring, making dihedral angles of 77.7 (1) and 85.5 (1), respectively. A pair of C—H⋯F inter­actions is involved in an R 2 2(8) motif, linking the mol­ecules into dimers. These ring motifs are situated about the crystallographic centres of symmetry. C—H⋯O hydrogen bonds link the dimers into chains running parallel to [11]. Additionally, a weak C—F⋯π-electron ring inter­action was observed in the crystal packing [F⋯Cg = 3.459 (4) Å; Cg is the centroid of the pyrimidine ring]. There is also an intra­molecular N—H⋯Br inter­action in the structure.
PMCID: PMC2970001  PMID: 21577686
7.  2-[4-(Chloro­meth­yl)phen­oxy]-4,6-dimeth­oxy­pyrimidine 
The title compound, C13H13ClN2O3, was synthesized in the course of the search for novel bioactive pyrimidine derivatives. The C—O—C angle at the phen­oxy O atom is widened to 119.87 (18)°. The dihedral angle between the pyrimidine and benzene rings is 64.2 (3)°.
PMCID: PMC3393921  PMID: 22798786
8.  6,6′-Dimeth­oxy-2,2′-[(cyclo­hexane-1,2-di­yl)bis­(nitrilo­methyl­idyne)]diphenol 
The mol­ecule of the title compound, C22H26N2O4, has two azomethine linkages, both of which are in an E configuration. The cyclo­hexyl ring adopts a chair conformation. The dihedral angle between the benzene rings is 66.57 (9)°. The mol­ecular structure is stabilized by two intra­molecular O—H⋯N hydrogen bonds.
PMCID: PMC3008137  PMID: 21588771
9.  Ethyl 2-(2,6-difluoro­benz­yloxy)-4-(4,6-dimethoxy­pyrimidin-2-yl)quinoline-3-carboxyl­ate 
In the title compound, C25H21F2N3O5, the pyrimidine and difluoro­benz­yloxy rings are twisted away from the central quinoline ring system, making dihedral angles of 54.6 (1) and 74.1 (1)°, respectively. A weak C—H⋯O inter­action links symmetry-related mol­ecules, forming a pseudo-dimer. π–π inter­actions between the quinoline rings of symmetry-related mol­ecules [centroid–centroid distance = 3.5479 (10) Å] link these dimers into chains parallel to [101]. Weak C—H⋯π inter­actions join adjacent chains, forming a two-dimensional layer parallel to (101).
PMCID: PMC2970014  PMID: 21577516
10.  1-[(Cyclo­propyl­meth­oxy)meth­yl]-6-(3,4-dimeth­oxy­benzyl)-5-ethyl-1,2,3,4-tetra­hydro­pyrimidine-2,4-dione ethanol hemisolvate 
The asymmetric unit of the compound, C20H26N2O5·0.5C2H5OH, consists of two tetra­hydro­pyrimidine-2,4-dione mol­ecules and an ethanol mol­ecule. The pyrimidine rings are nearly planar (r.m.s. deviation = 0.006 Å in one mol­ecule and 0.009 Å in the other); the C atom at the 5-position deviates by 0.083 (3) Å [0.064 (3) Å in the second mol­ecule] from the mean plane and the C atom at the 6-position by 0.034 (3) Å [0.082 (3) Å in the second mol­ecule]. In each mol­ecule, the benzene ring is nearly perpendicular to the pyrimidine ring, the dihedral angle is 88.51 (8)° in one mol­ecule and 84.70 (8)° in the other. The amino group of each tetra­hydro­pyrimidine-2,4-dione mol­ecule is a hydrogen-bond donor to the exocyclic O atom at the 2-position of an adjacent mol­ecule, the hydrogen bond generating an inversion dimer in each case. The ethanol mol­ecule forms a hydrogen bond to the meth­oxy O atom of one of two independent mol­ecules.
PMCID: PMC3275033  PMID: 22346978
11.  (4S,5R)-4-Benz­yloxy-5-[4-(cyclo­hexa­ne­carbon­yl)phen­yl]-1-(4-meth­oxy­benz­yl)pyrrolidin-2-one 
The title compound, C32H35NO4, is an unexpected product obtained in the SmI2-mediated radical cross-coupling of a lactam 2-pyridyl sulfone with an arone. The asymmetric unit contains two mol­ecules. In both mol­ecules, the core pyrrolidinone ring adopts an approximate envelope conformation (with the C atom bearling the benzyloxy substituent as the flap) and the cyclo­hexyl ring has a chair conformation. The relative orientation of the two substitutent groups at the 4- and 5-positions of the pyrrolidinone ring is anti in both mol­ecules, with O(benz­yloxy)—C—C—C(benzene) torsion angles of 150.8 (3) and 154.2 (2)°. In the crystal, C—H⋯O inter­actions involving carbonyl groups as acceptors lead to the formation of a tape motif propagating parallel to the a-axis direction.
PMCID: PMC3998611  PMID: 24826132
12.  {2,7-Dimeth­oxy-8-[4-(propan-2-yl­oxy)benzo­yl]naphthalen-1-yl}[4-(propan-2-yl­oxy)phen­yl]methanone 
The title compound, C32H32O6, crystallized with two independent molecules in the asymmetric unit. Each molecule has essentially the same feature of non-coplanar aromatic rings whereby the two 4-isopropoxybenzoyl groups are twisted in a perpendicular manner to the naphthalene ring and oriented in the same direction (syn-orientation). The benzene rings of the aroyl groups make dihedral angles of 16.13 (7) and 25.31 (7)° in the two molecules. These benzene rings make dihedral angles of 88.38 (8) and 75.32 (7)° with the naphthalene ring system in one molecule, and 89.71 (7) and 82.11 (7)° in the other. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, forming a three-dimensional network. In one independent molecule, the 2-propyl groups of both isoprop­oxy groups are disordered over two positions with site occupancies of 0.512 (3) and 0.488 (3).
PMCID: PMC3588464  PMID: 23476613
13.  1-[4-(Difluoro­meth­oxy)phen­yl]-N-(3,4-dimeth­oxy­phen­yl)-1H-1,2,4-triazole-3-carboxamide 
Two crystallographically independent mol­ecules, A and B, with similar conformations are present in the asymmetric unit of the title compound, C18H16F2N4O4. In mol­ecule A, the plane of the 1,2,4-triazole ring is tilted relative of the 4-difluoro­meth­oxy-substituted and the 3,4-dimeth­oxy-substituted benzene rings by 6.5 (2) and 16.4 (1)°, respectively. The –CHF2 group is twisted away from the plane of the benzene ring, with a dihedral angle between the O—C bond of the OCHF2 group and the plane of the adjacent phenyl ring of 38.6 (3)°. The corresponding parameters for mol­ecule B are 7.7 (1), 9.5 (2) and 25.2 (2)°. In both mol­ecules, the conformations are stabilized by intra­molecular N—H⋯N and C—H⋯O hydrogen bonds. There are also C—H⋯π contacts between the methyl groups and the benzene rings, and π–π stacking inter­actions between the benzene rings of adjacent parallel A mol­ecules [centroid–centroid distance = 3.8942 (17) Å]. π–π inter­actions are also observed between the triazole ring and one of the benzene rings of parallel B mol­ecules [centroid–centroid distance = 3.7055 (16) Å].
PMCID: PMC3007844  PMID: 21588626
14.  4,6-Dimeth­oxy­pyrimidin-2-amine–2-(1H-indol-3-yl)acetic acid (1/1) 
In the title co-crystal C6H9N3O2·C10H9NO2, the 4,6-dimeth­oxy­pyrimidin-2-amine mol­ecule inter­acts with the carboxyl group of the 2-(1H-indol-3-yl)acetic acid mol­ecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen-bonded R 2 2(8) motif, which is further linked by an N—H⋯N hydrogen bond, forming a supra­molecular chain along the c axis. Neighboring chains are inter­linked via C—H⋯O hydrogen bonds, forming a supra­molecular ladder
PMCID: PMC2983259  PMID: 21587607
15.  (4R,7S)-2-Amino-4-(3,4-dimeth­oxy­phen­yl)-5-oxo-7-phenyl-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile monohydrate 
The title compound, C24H22N2O4·H2O, was obtained by the reaction of 3,4-dimeth­oxy­benzaldehyde, malononitrile and 5-phenyl­cyclo­hexane-1,3-dione. The cyclo­hexyl and pyran rings show half-boat and V-shaped conformations, respectively. The dihedral angle between the phenyl and benzene ring planes is 30.67 (9)°. The organic mol­ecules are packed in a two-dimensional network parallel to the bc plane stabilized by inter­molecular N—H⋯N and N—H⋯O hydrogen bonds.
PMCID: PMC3275081  PMID: 22347026
16.  2,3-Dibromo-1-[4-(2,3-dibromo-4,5-di­meth­oxy­benz­yl)-2,5-dimeth­oxy­benz­yl]-4,5-dimeth­oxy­benzene 
The mol­ecule of the title compound, C26H26Br4O6, is located around a crystallographic inversion center. The dihedral angle between the central benzene ring and the outer benzene ring is 89.26 (1)°.
PMCID: PMC3009213  PMID: 21589185
17.  [2,7-Dimeth­oxy-8-(4-meth­oxy­benzo­yl)naphthalen-1-yl](4-meth­oxy­phen­yl)methanone chloro­form monosolvate 
In the title compound, C28H24O6·CHCl3, the two 4-meth­oxy­benzoyl groups at the 1- and 8-positions of the naphthalene ring system are aligned almost anti­parallel, the benzene rings making a dihedral angle of 25.76 (7)°. The naphthalene ring system makes dihedral angles of 72.51 (7) and 73.33 (7)° with the benzene rings. In the crystal, the naphthalene mol­ecules are linked by C—H⋯O inter­actions, forming a helical chain along the b-axis direction. A C—H⋯Cl inter­action is also observed between the aroylated naphthalene and chloro­form mol­ecules. The chloro­form mol­ecule is disordered over two positions with site occupancies of 0.478 (5) and 0.522 (5).
PMCID: PMC3588358  PMID: 23476400
18.  (9S,13R,14S)-7,8-Didehydro-4-(4-fluoro­benz­yloxy)-3,7-dimeth­oxy-17-methyl­morphinan-6-one sesquihydrate 
In the title sinomenine derivative, C26H28FNO4·1.5H2O, the dihedral angle between the two aromatic rings is 55.32 (6)°. The N-containing ring has an approximate chair conformation, while other two rings have approximate envelope and half-chair conformations. One water mol­ecule is located on a twofold symmetry axis. In the crystal, the water mol­ecules form O—H⋯O and O—H⋯N hydrogen bonds, bridging symmetry-related main mol­ecules.
PMCID: PMC3213444  PMID: 22091023
19.  2,4-Dimeth­oxy-6-[(E)-2-(4-meth­oxy­phenyl)ethen­yl]benzaldehyde 
There are two conformationally similar mol­ecules in the asymmetric unit of he title compound, C18H18O4, in which the dihedral angles between the benzene rings are 23.54 (12) and 31.11 (12)°. In the crystal, C—H⋯π inter­actions (minimum H⋯ring centroid distance = 2.66 Å) link the mol­ecules into a layered structure extending down a.
PMCID: PMC3647830  PMID: 23723796
20.  (7R,8S,9S,12S)-1-(4-Chloro­benz­yloxy)-13,14-didehydro-12-hy­droxy-2,13-dimeth­oxy-N-methyl­morphinane 
The title compound, C26H30ClNO4, a sinomenine derivative, has five six-membered rings, two of which are aromatic, with a dihedral angle of 34.13 (20)° between these. The N-containing ring and the fourth ring exhibit chair conformations, while the fifth ring approximates an envelope conformation. A single inter­molecular O—H⋯N hydrogen-bonding inter­action gives a one-dimensional chain structure which extends along the a axis. The absolute configuration for the mol­ecule has been determined.
PMCID: PMC3200812  PMID: 22059035
21.  (E)-N′-(3,4-Dimeth­oxy­benzyl­idene)-4-meth­oxy­benzohydrazide 
In the title compound, C17H18N2O4, the azomethine double bond adopts an E conformation with an N—N—C—C torsion angle of −178.3 (3)°. The benzene rings are almost coplaner, with a dihedral angle of 2.98 (14)° between their mean planes. In the crystal, the molecules are linked by N—H⋯O hydrogen bonds, resulting in chains of mol­ecules lying parallel to the b axis. The structure is further consolidated by rather weak C—H⋯O hydrogen-bonding inter­actions, resulting in six-membered rings about inversion centers linked into chains arranged parallel to the b axis.
PMCID: PMC3435812  PMID: 22969658
22.  (E)-3-(3,5-Dimeth­oxy­phen­yl)-1-(2-meth­oxy­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C18H18O4, the dihedral angle between the benzene rings is 52.52 (7)°. The C=C bond of the central enone group adopts a trans conformation. The relative conformation of the two double bonds in the enone group is s-transoid. In the crystal, mol­ecules are linked by pairs of weak C—H⋯O hydrogen bonds, forming inversion dimers.
PMCID: PMC3629573  PMID: 23634060
23.  (9S,13R,14S)-7,8-Didehydro-4-(4-iodo­benz­yloxy)-3,7-dimeth­oxy-17-methyl­morphinan-6-one monohydrate 
In the title compound, C26H28INO4·H2O, benzene rings are inclined at a dihedral angle of 69.9 (1)°. The N-containing ring exhibits a chair conformation, while the other rings approximate to envelope conformations. In the crystal, the uncoordinated water mol­ecule forms inter­molecular O—H⋯O and O—H⋯N hydrogen bonds.
PMCID: PMC3009244  PMID: 21589007
24.  (8S,9S,10R)-4-(4-Chloro­benz­yloxy)-7,8-didehydro-3,7-dimeth­oxy-17-methyl­morphinan-6-one monohydrate 
In the title compound, C26H28ClNO4·H2O, the dihedral angle betwene the two aromatic rings is 69.73 (6)°. The N-containing ring exhibits a chair conformation, while the other non-aromatic rings are in approximate envelope conformations. In the crystal, the water mol­ecule forms O—H⋯O and O—H⋯N hydrogen bonds and a C—H⋯O link also occurs.
PMCID: PMC3089213  PMID: 21754492
25.  (E)-3-(8-Benz­yloxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hy­droxy-4,6-bis­(meth­oxy­meth­oxy)phen­yl]prop-2-en-1-one 
In the title mol­ecule, C28H28O9, the phenol and the benzene rings adjacent to the α,β-unsaturated ketone unit are inclined at 9.15 (13)° to each other. The terminal phenyl ring is oriented with respect to the phenol ring at a dihedral angle of 85.88 (13)°. In the crystal, the methyl­ene C atoms of the dihydro­dioxine ring are disordered over two sites with an occupancy ratio of 0.463 (18):0.537 (18), and both disordered components of the dihydro­dioxine ring adopt twisted-chair conformations. An intra­molecular O—H⋯O hydrogen bond and weak inter­molecular C—H⋯O hydrogen bonds are present in the crystal structure.
PMCID: PMC3100013  PMID: 21754185

Results 1-25 (158937)