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1.  2-tert-Butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxyl­ate 
In the title mol­ecule, C13H19NO4, except for two C atoms of the tert-butyl group, the non-H atoms are almost coplanar (r.m.s. deviation = 0.2542 Å). In the crystal, mol­ecules are linked into centrosymmetric dimers by two inter­molecular N—H⋯O hydrogen bonds, forming an R 2 2(10) ring motif.
doi:10.1107/S1600536812020120
PMCID: PMC3379292  PMID: 22719490
2.  (E)-3-Dimethyl­amino-1-(2,5-dimethyl­thio­phen-3-yl)prop-2-en-1-one 
In the title compound, C11H15NOS, the 3-(dimethyl­amino)­prop-2-en-1-one unit is approximately planar [maximum deviation = 0.0975 (14) Å] and its mean plane of seven non-H atoms makes a dihedral angle of 6.96 (10)° with the thio­phene ring. In the crystal, mol­ecules are linked by pairs of C—H⋯O hydrogen bonds into inversion dimers with R 2 2(14) ring motifs. The dimers are stacked along the c axis through C—H⋯π inter­actions. The two methyl groups, attached to the thio­phene ring and the amino N atom, are each disordered over two orientations, with site-occupancy ratios of 0.59 (4):0.41 (4) and 0.74 (4):0.26 (4), respectively.
doi:10.1107/S1600536812021022
PMCID: PMC3379305  PMID: 22719503
3.  6-(3,5-Dimethyl­benz­yl)-5-ethyl-1-[(2-phenyl­eth­oxy)meth­yl]pyrimidine-2,4(1H,3H)dione 
In the title pyrimidine derivative, C24H28N2O3, the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethyl­benzyl substituent, whereas it is nearly parallel to the benzene ring of the pheneth­oxy­methyl unit, with a dihedral angle of 8.17 (8)°. An intra­molecular C—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked by a pair of amide–uracil N—H⋯O hydrogen bonds into an inversion R 2 2(8) dimer. These dimers are stacked along the b axis through π–π inter­actions with a centroid–centroid distance of 3.9517 (8) Å. Weak C—H⋯π inter­actions are also present.
doi:10.1107/S1600536812009841
PMCID: PMC3343994  PMID: 22589903
4.  O-(tert-Butyl­dimethyl­silyl)tris­(O-4-methyl­phenyl­sulfon­yl)penta­erythritol 
In the title compound [systematic name: (tert-butyl­dimethyl­silyl)methane­triyl tris­(4-methyl­benzene­sulfonate)], C32H44O10S3Si, the central C atom and the SiIV center are in a tetra­hedral configuration. The inter­planar angles between pairs of the three benzene rings of the 4-methyl­phenyl­sulfonyl units are 41.15 (10), 18.11 (10) and 44.09 (10)°. C—H⋯π inter­actions are observed in the crystal structure. Mol­ecules are linked into screw chains along the b axis by weak C—H⋯O inter­actions. Weak intramolecular C—H⋯O hydrogen bonds are also present.
doi:10.1107/S160053680802117X
PMCID: PMC2962104  PMID: 21203186
5.  6-Hy­droxy-7,8-dimethyl­chroman-2-one 
The title compound, C11H12O3, is essentially planar, with an r.m.s. deviation of 0.179 Å from the mean plane through the 14 non-H atoms in the mol­ecule. The benzene ring and the pyranone mean plane are inclined at 13.12 (6)° to one another and the pyran­one ring adopts a flattened chair conformation. In the crystal, O—H⋯O hydrogen bonds and C—H⋯O contacts form R 1 2(6) rings and link mol­ecules into chains along b. Additional C—H⋯O contacts generate inversion dimers, with R 2 2(8) ring motifs, and form sheets parallel to (-102) which are linked by C—H⋯π interactions.
doi:10.1107/S1600536812029704
PMCID: PMC3414271  PMID: 22904804
6.  2-(2,3-Dimethyl­anilino)benzohydrazide 
In the title compound, C15H17N3O, the dihedral angle between the benzene rings is 58.05 (9)°. The non-H atoms of the hydrazide group lie in a common plane (r.m.s. deviation = 0.0006 Å) and are close to coplanar with their attached benzene ring [dihedral angle = 8.02 (9)°]. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif in the mol­ecule, and a short intra­molecular contact (H⋯H = 1.88 Å) is also observed. In the crystal, mol­ecules are linked by pairs of N—H⋯N hydrogen bonds into inversion dimers. The crystal packing also features C—H⋯π inter­actions.
doi:10.1107/S1600536812032576
PMCID: PMC3414975  PMID: 22904962
7.  3-Acetyl-4-hy­droxy-6,7-dimethyl-2H-chromen-2-one 
In the title coumarin derivative, C13H12O4, the 2H-chromene ring system is essentially planar [maximum deviation = 0.047 (1) Å]. An intra­molecular hydrogen bond is observed between the hy­droxy and the ketonic O atoms. In the crystal, pairs of inter­molecular C—H⋯O hydrogen bonds link inversion-related mol­ecules into dimers. Additional inter­molecular C—H⋯O hydrogen bonds further inter­connect these dimers into two-dimensional arrays incorporating R 2 2(9) ring motifs.
doi:10.1107/S1600536810045010
PMCID: PMC3011552  PMID: 21589432
8.  Dimethyl biphenyl-4,4′-dicarboxyl­ate 
The asymmetric unit of the title compound, C16H14O4, consists of one half-mol­ecule of an essentially planar biphenyl­dicarboxylic acid ester, with the complete molecule generated by an inversion centre. The maximum deviation from a least-squares plane through all non-H atoms occurs for the peripheric methyl groups and amounts to 0.124 (2) Å. The solid represents a typical mol­ecular crystal without classical hydrogen bonds. The shortest inter­molecular contacts do not differ significantly from the sum of the van der Waals radii of the atoms involved.
doi:10.1107/S1600536809023605
PMCID: PMC2969505  PMID: 21582936
9.  2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoro­meth­yl)phen­yl]-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile 
In the title mol­ecule, C19H17F3N2O2, the fused cyclo­hexene and pyran rings adopt sofa and flattened boat conformations, respectively. The four essentially planar atoms of the pyran ring [maximum deviation = 0.008 (2) Å] form a dihedral angle of 88.13 (9)° with the benzene ring. The F atoms of the trifluoro­methyl group were refined as disordered over three sets of sites in a 0.507 (7):0.330 (7):0.163 (3) ratio. In the crystal, mol­ecules are connected into inversion dimers via pairs of N—H⋯N hydrogen bonds and these dimers are further linked by N—H⋯O hydrogen bonds into a two-dimensional network parallel to (100).
doi:10.1107/S1600536813004522
PMCID: PMC3588544  PMID: 23476593
10.  6-Amino-8-(2-bromo­phen­yl)-1,7,8,8a-tetrahydro-3H-isothio­chromene-5,7,7-tricarbonitrile dimethyl­formamide solvate 
In the title compound, C18H13BrN4S·C3H7NO, the thio­pyran ring and the adjacent six-numbered ring adopt distorted boat conformations. The mol­ecules, lying about inversion centers, form hydrogen-bonded dimers involving one of the H atoms on the amino group with the N atom of a cyano group of an adjacent mol­ecule, resulting in a 12-membered ring system [R 2 2(12) ring motif]. The other H atom of the amino group forms an inter­molecular hydrogen bond with the O atom of the dimethyl­formamide (DMF) mol­ecule. Another lone pair of electrons on the same carbonyl O atom of DMF mol­ecule forms a non-classical C—H⋯O inter­molecular hydrogen bond, resulting in a chain of mol­ecules.
doi:10.1107/S1600536809039105
PMCID: PMC2971116  PMID: 21578244
11.  3,8-Dimethyl­quinazoline-2,4(1H,3H)-dione 
In the title compound, C10H10N2O2, all non-H atoms are approximately co-planar with an r.m.s. deviation of 0.016 Å. In the crystal, mol­ecules are linked into inversion dimers by pairs of N—H⋯O hydrogen bonds. Chains along [010] are buiilt up by π–π inter­actions [centroid–centroid distance = 3.602 (1) Å] between the benzene and piperazine rings of adjacent mol­ecules.
doi:10.1107/S1600536811025232
PMCID: PMC3212315  PMID: 22090972
12.  (E)-2-Cyano-3-[4-(dimethyl­amino)phen­yl]-N-phenyl­prop-2-enamide 
In the title compound, C18H17N3O, the dihedral angle between the phenyl and benzene rings is 11.22 (14)°. Apart from the methyl H atoms, the mol­ecule is close to planar, with a maximum deviation of 0.145 (3) Å. Intra­molecular C—H⋯O and C—H⋯N inter­actions occur. In the crystal, inversion dimers linked by pairs of N—H⋯N hydrogen bonds occur, resulting in an R 2 2(12) ring motif. Further C—H⋯N and C—H⋯O bonds generate R 1 2(7) and R 2 2(22) motifs and a C—H⋯π inter­action also occurs.
doi:10.1107/S1600536809017681
PMCID: PMC2969614  PMID: 21583160
13.  N-(2,3-Dimethyl­phen­yl)-2-nitro­benzene­sulfonamide 
There are two independent mol­ecules in the asymmetric unit of the title compound, C14H14N2O4S. The N—H bonds are syn to the ortho-nitro groups in the sulfonyl benzene rings and anti to the methyl groups in the aniline benzene rings. The mol­ecules are twisted at the S—N bonds with torsion angles of −60.4 (3) and 58.8 (3)° in the two mol­ecules. The dihedral angles between the planes of the sulfonyl and the anilino benzene rings are 53.67 (8) and 56.99 (9)°. The amide H atoms of both mol­ecules are involved in an intra­molecular hydrogen bond, generating an S(7) motif. In the crystal, pairs of N—H⋯O(S) hydrogen bonds link like mol­ecules into inversion dimers.
doi:10.1107/S1600536812042845
PMCID: PMC3515279  PMID: 23284499
14.  6-(3,5-Dimethyl­benz­yl)-5-ethyl-1-[(3-phenyl­prop­oxy)meth­yl]-1,2,3,4-tetra­hydro­pyrimidine-2,4-dione 
The pyrimidine ring of the title compound, C25H30N2O3, is approximately planar (r.m.s. deviation = 0.003 Å); the C atom at the 5-position deviates by 0.012 (3) Å from the mean plane and the C atom at the 6-position by 0.038 (3) Å. In the mol­ecule, the pyrimidine ring is oriented at 86.72 (9) and 59.75 (9)° with respect to the two benzene rings, and the two benzene rings are inclined to each other at 58.35 (9)°. In the crystal, the amino group is hydrogen-bond donor to the exocyclic O atom at the 4-position of an adjacent mol­ecule, the hydrogen bond generating an inversion dimer.
doi:10.1107/S1600536811055723
PMCID: PMC3275006  PMID: 22346951
15.  4,4-Dimethyl-3,4-dihydro­pyrido[2′,3′:3,4]pyrazolo­[1,5-a][1,3,5]triazin-2-amine ethanol monosolvate1  
In the title compound, C10H12N6·C2H5OH, the planarity of the heterocyclic system is slightly distorted at the triazine ring (r.m.s. deviation = 0.1191 Å), which adopts a conformation best described as inter­mediate between a flattened twisted boat and a half-boat with the tertiary Csp 3 atom at the bow. In the crystal, mol­ecules form centrosymmetric dimers connected by N⋯H—O and O⋯H—N hydrogen bonds between the amino group H atom, the ethanol solvent mol­ecule and the triazine N atom, making an R 4 4(12) graph-set motif. The other H atom of the amino group and the H atom on the endocyclic N atom form N⋯H—N hydrogen bonds with the N atoms of the pyrazole and pyridine rings, respectively, linking the mol­ecules into C(7)C(7) chains with the R 2 2(8) binary graph-set motif running along [010].
doi:10.1107/S160053681005097X
PMCID: PMC3050164  PMID: 21522794
16.  2-Amino-1-methyl-1H-imidazol-4(5H)-one dimethyl sulfoxide monosolvate 
In the title compound, C4H7N3O·C2H6OS, creatinine [2-amino-1-methyl-1H-imidazol-4(5H)one] exists in the amine form. The ring is planar (r.m.s. deviation for all non-H atoms = 0.017 Å). In the crystal, two creatinine mol­ecules form centrosymmetric hydrogen-bonded dimers linked by pairs of N—H⋯N hydrogen bonds. In addition, creatinine is linked to a dimethyl sulfoxide mol­ecule by an N—H⋯O inter­action. The packing shows layers parallel to (120).
doi:10.1107/S1600536810038997
PMCID: PMC3009146  PMID: 21588927
17.  4,6-Dimeth­oxy-2-(methyl­sulfan­yl)pyrimidine–4-hy­droxy­benzoic acid (1/1) 
The base mol­ecule of the title co-crystal, C7H10N2O2S·C7H6O3, is essentially planar, with a maximum deviation of 0.0806 (14) Å for all non-H atoms. The acid mol­ecule is also nearly planar, with a dihedral angle of 8.12 (14)° between the benzene ring and the carb­oxy group. In the crystal, the acid mol­ecules form an inversion dimer through a pair of O—H⋯O hydrogen bonds with an R 2 2(8) ring motif. The pyrimidine mol­ecules are linked on both sides of the dimer into a heterotetra­mer via O—H⋯N and C—H⋯O hydrogen bonds with R 2 2(8) ring motifs. The heterotetra­mers are further linked by weak C—H⋯O hydrogen bonds, forming a tape structure along [1-10].
doi:10.1107/S1600536812046338
PMCID: PMC3589001  PMID: 23476237
18.  N′-(3,5-Dichloro-2-hy­droxy­benzyl­idene)-4-(dimethyl­amino)­benzohydrazide methanol monosolvate 
The title compound, C16H15Cl2N3O2·CH3OH, a Schiff base molecule, is prepared by the reaction of 3,5-dichloro­salicyl­aldehyde with 4-dimethyl­amino­benzohydrazide in methanol. The Schiff base mol­ecule is approximately planar, with a mean deviation from the least-squares plane defined by the non-H atoms of 0.0452 (3) Å, and with a dihedral angle between the benzene rings of 4.2 (3)°. This planarity is assisted by the formation of an intra­molecular O—H⋯N hydrogen bond. In the crystal, adjacent Schiff base mol­ecules are linked by two methanol mol­ecules through N—H⋯O and O—H⋯O hydrogen bonds, forming dimers.
doi:10.1107/S1600536812010148
PMCID: PMC3344003  PMID: 22589912
19.  7-(tert-Butyl­diphenyl­sil­yloxy)-2,2-dimethyl-1-benzofuran-3(2H)-one 
The title compound, C26H28O3Si, is an allylic oxidation product of the tert-but­yl(2,2-dimethyl-2,3-dihydro­benzo­furan-7-yl­oxy)diphenyl­silane with N-bromo­succinimide and 2,2′-azobis-isobutyronitrile. The nine-atom bicyclic system is almost planar, with an r.m.s deviation of 0.0123 (2) Å and a maximum deviation of 0.031 (2) Å for the O atom. In the crystal, the mol­ecules pile up along the b axis but the strongest inter­molecular contacts are the π–π stacking inter­actions between the benzene rings along the c axis [centroid–centroid distance = 3.655 (3) Å].
doi:10.1107/S1600536810054462
PMCID: PMC3051744  PMID: 21523052
20.  N-tert-Butyl-3-mesitylpropanamide 
In the title compound, C16H25NO, the N-tert-butyl­propanamide fragment is essentially planar, with the exception of two C atoms of the tert-butyl group (r.m.s. deviation = 0.005 Å), forming a dihedral angle of 84.09 (10)° with the plane of the mesityl fragment (r.m.s. deviation = 0.002 Å). The crystal packing is stabilized by an inter­molecular N—H⋯O hydrogen bond, which links the mol­ecules into chains with graph-set notation C(4) running parallel to the c axis.
doi:10.1107/S1600536811015856
PMCID: PMC3120507  PMID: 21754709
21.  4-[(2,5-Dimethyl-1,3-thia­zol-4-yl)meth­yl]-4-hydr­oxy-2-methyl­isoquinoline-1,3(2H,4H)-dione 
In the title isoquinoline­dione compound, C16H16N2O3S, the piperidine ring in the tetra­hydro­isoquinoline ring system adopts a half-boat conformation. The essentially planar thia­zole ring [maximum deviation = 0.007 (2) Å] makes a dihedral angle of 34.49 (7)° with the mean plane through the tetra­hydro­isoquinoline ring system. In the crystal structure, two neighbouring mol­ecules are linked via pairs of O—H⋯N and C—H⋯O hydrogen bonds into inversion-related dimers incorporating R 2 2(9) hydrogen-bond ring motifs. These dimers are further linked by weak inter­molecular C—H⋯π inter­actions.
doi:10.1107/S1600536810011141
PMCID: PMC2983771  PMID: 21580766
22.  N′-[(E)-4-(Dimethyl­amino)­benz­ylidene]-2-(5-meth­oxy-2-methyl-1H-indol-3-yl)acetohydrazide 
In the title compound, C21H24N4O2, inversion-related mol­ecules are linked into dimers through pairs of N—H⋯O hydrogen bonds, which generate R 2 2(8) motifs. As well as dimer formation, an additional N—H⋯O hydrogen bond and two C—H⋯π contacts, involving H atoms from the phenyl ring and the pyrrole and benzene rings of the indole system, generate a three-dimensional network.
doi:10.1107/S1600536812026013
PMCID: PMC3393912  PMID: 22798777
23.  Dimethyl 2,2′-({2,2′-methyl­enebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethyl­pentan-2-yl)-2,1-phenyl­ene]}di­oxy)diacetate 
The asymmetric unit of the title compound, C47H58N6O6, comprises three independent mol­ecules, in one of which one tert-butyl group is disordered in a 1:1 ratio. The mol­ecule is a di(ar­yl)methane having two aliphatic and one N-heterocyclic substituent in each aryl ring. For the mol­ecule having the disordered tert-butyl group, the aryl rings make an angle of 115.3 (2)° at the methyl­ene carbon; one aryl ring is aligned at 42.0 (1)° with respect to the N-heterocyclic substituent and the other at 48.7 (1)° with respect to its substituent. The two ordered mol­ecules are disposed about a pseudo center of inversion. The pairs of twist angles in these two mol­ecules differ [52.7 (1) and 61.7 (1)°, and 29.1 (1) and 58.5 (1)°].
doi:10.1107/S1600536811006362
PMCID: PMC3052126  PMID: 21522464
24.  {4,4′,6,6′-Tetrachloro-2,2′-[2,2-dimethyl­propane-1,3-diylbis(nitrilo­methanylyl­idene)]diphenolato}dioxidomolyb­denum(VI) 
The asymmetric unit of the title compound, [Mo(C19H16Cl4N2O2)O2], comprises two independent mol­ecules (A and B). The geometry around the MoVI atom is distorted octa­hedral in each complex mol­ecule, supported by two oxide O atoms and the N2O2 donor atoms of the coordinating ligand. The dihedral angle between the benzene rings is 74.96 (11) Å for mol­ecule A and 76.05 (11) Å for mol­ecule B. In the crystal, the B mol­ecules are linked by pairs of C—H⋯Cl hydrogen bonds, forming inversion dimers. The crystal structure is further stabilized by C—H⋯π inter­actions. An inter­esting feature of the crystal structure is a Cl⋯Cl contact [3.3748 (18) Å], which is shorter than the sum of the van der Waals radii of Cl atoms (3.50 Å).
doi:10.1107/S160053681203807X
PMCID: PMC3470140  PMID: 23125584
25.  Methyl 5-chloro-2-hydr­oxy-3-(4-methoxy­phen­yl)-4,6-dimethyl­benzoate 
In the title compound, C17H17ClO4, the dihedral angle between the mean planes of the two benzene rings is 65.92 (5)°. The methyl ester group lies within the ring plane [deviations of O atoms from the plane = −0.051 (2) and 0.151 (2) Å] due to an intra­molecular O—H⋯O hydrogen bond. In the crystal, mol­ecules are held together by rather weak non-classical inter­molecular C—H⋯O hydrogen bonds, resulting in dimeric units about inversion centers, forming eight- and ten-membered ring systems as R 2 2(8) and R 2 2(10) motifs.
doi:10.1107/S1600536809031614
PMCID: PMC2969919  PMID: 21577582

Results 1-25 (240839)