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1.  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
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-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
5.  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
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.  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
8.  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
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.  (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
11.  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
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.  (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
14.  (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
15.  (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
16.  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
17.  meso-4,4′-Dimeth­oxy-2,2′-{[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octa­hydro-1H-benz­imidazole-1,3-di­yl]bis­(methyl­ene)}diphenol 
The title compound, C23H30N2O4, a di-Mannich base derived from 4-meth­oxy­phenol and cis-1,2-di­amine­cyclo­hexane, has a perhydro­benzimidazolidine nucleus, in which the cyclo­hexane ring adopts a chair conformation and the heterocyclic ring has a half-chair conformation with a C—N—C—C torsion angles of −48.14 (15) and −14.57 (16)°. The mean plane of the heterocycle makes dihedral angles of 86.29 (6) and 78.92 (6)° with the pendant benzene rings. The mol­ecular structure of the title compound shows the presence of two inter­actions between the N atoms of the imidazolidine ring and the hydroxyl groups through intra­molecular O—H⋯N hydrogen bonds with graph-set motif S(6). The unobserved lone pairs of the N atoms are presumed to be disposed in a syn conformation, being only the second example of an exception to the typical ‘rabbit-ears’ effect in 1,2-di­amines.
PMCID: PMC3772488  PMID: 24046631
18.  6,6′-Di-tert-butyl-4,4′-dimeth­oxy-2,2′-[1,3-diazinane-1,3-diylbis(methyl­ene)]diphenol 0.19-hydrate 
In the title hexa­hydro­pyrimidine derivative, C28H42N2O4·0.19H2O, the 1,3-diazinane ring has a chair conformation with a diequatorial substitution. The asymmetric unit contains one half-organic mol­ecule and a solvent water mol­ecule with occupany 0.095. The mol­ecule lies on a mirror plane perpendicular to [010] which passes through the C atoms at the 2- and 5-positions of the heterocyclic system. The partially occupied water mol­ecule is also located on this mirror plane. The dihedral angle between the planes of the aromatic rings is 17.71 (3)°. Two intra­molecular O—H⋯N hydrogen bonds with graph-set motif S(6) are present. No remarkable inter­molecular contacts exist in the crystal structure.
PMCID: PMC3254529  PMID: 22259475
19.  1,2-Bis(benz­yloxy)-1,2-bis­(4-chloro­phen­yl)-3,8-dimeth­oxy­acenaphthene 
In the title compound, C40H32Cl2O4, the two chloro­benzene rings are in syn orientations with respect to the naphthalene ring system and make dihedral angles of 57.12 (6) and 85.74 (6)° with it. The benzene rings of the benz­yloxy group make dihedral angles of 75.34 (6) and 83.95 (7)°, with the naphthalene ring system. In the crystal, the mol­ecules are linked by inter­molecular C—H⋯Cl inter­actions between the methyl­ene H atoms of the benz­yloxy group and the Cl atoms in adjacent mol­ecules. Furthermore, centrosymmetrically related mol­ecules are linked into dimeric units by pairs of C—H⋯π inter­actions.
PMCID: PMC3201419  PMID: 22065558
20.  3-Amino-1-(3,4-dimeth­oxy­phen­yl)-9,10-dihydro­phenanthrene-2,4-dicarbonitrile 
In the title compound, C24H19N3O2, the partially saturated ring adopts a distorted half-chair conformation with the methyl­ene-C atom closest to the amino­benzene ring lying 0.664 (3) Å out of the plane defined by the five remaining atoms (r.m.s. deviation = 0.1429 Å. The dihedral angle [32.01 (10)°] between the benzene rings on either side of this ring indicates a significant fold in this part of the mol­ecule. The dimeth­oxy-substituted benzene ring is almost orthogonal to the benzene ring to which it is attached [dihedral angle = 72.03 (9)°]. The mol­ecule has been observed previously as the major component of a 1:19 co-crystal with 2-amino-4-(3,4-dimeth­oxy­phen­yl)-5,6-dihydro­benzo[ha]quinoline-3-carbonitrile [Asiri et al. (2011). Acta Cryst. E67, o2873–o2873]. Supra­molecular chains with base vector [201] are formed in the crystal structure via N—H⋯O hydrogen bonds between the amino H atoms of one mol­ecule inter­acting with the meth­oxy O atoms of a neighbouring mol­ecule. The chains are linked into a three-dimensional architecture by C—H⋯π inter­actions.
PMCID: PMC3344065  PMID: 22589974
21.  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
22.  (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
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.  (7R,8S,9S,12S)-1-Benz­yloxy-13,14-didehydro-12-hy­droxy-2,13-dimeth­oxy-N-methyl­morphinane 
In the title compound, C26H31NO4, a sinomenine derivative, the angle between the two aromatic rings is 53.34 (4)°. The N-containing ring is in a chair conformation, while the other two non-planar rings are in a half-boat conformation. In the crystal, mol­ecules are linked by O—H⋯N inter­actions into a C(8) chain along [100].
PMCID: PMC3201304  PMID: 22058779
25.  9-(3,4-Dimeth­oxy­phen­yl)-3,4,5,6,7,9-hexa­hydroxanthene-1,8(2H)-dione 
In the title compound, C21H22O5, the mean planes of the pyran and dimeth­oxy­phenyl rings are nearly perpendicular to one another, with the dihedral angle between them being 88.21 (8)°. The pyran ring adopts a boat conformation whereas the two fused cyclo­hexane rings adopt envelope conformations. In the crystal, mol­ecules are linked into a three-dimensional network by inter­molecular C—H⋯O hydrogen bonds.
PMCID: PMC3120437  PMID: 21754824

Results 1-25 (632729)