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1.  (2S,3R)-tert-Butyl N-[4-(N-benzyl-4-fluoro­benzene­sulfonamido)-3-hy­droxy-1-phenyl­butan-2-yl]carbamate 
In the title mol­ecule, C28H33FN2O5S, the mean plane about the tertiary amine group (sum of the angles subtended at the sp 2-hybridized N atom = 359.7°) forms a dihedral angle of 16.66 (6)° with the phenyl ring adjacent to the carbamate group. The sulfonamide benzene ring and the hy­droxy group lie to either side of the C2NS plane, whereas the benzyl­phenyl (connected to the N atom) and carbamate substituents lie to the other side. Supra­molecular layers propagating in the ac plane are found in the crystal, linked by hy­droxy–sulfonamide O—H⋯O and carbamate–carbamate N—H⋯O hydrogen bonds along with C—H⋯O and C—H⋯π inter­actions.
doi:10.1107/S1600536812011440
PMCID: PMC3344084  PMID: 22606087
2.  (E)-1-Phenyl­butan-2-one (2,4-dinitro­phen­yl)hydrazone 
In the title compound, C16H16N4O4, the dihedral angle between the aromatic rings is 79.04 (8)° and an intra­molecular N—H⋯O hydrogen bond occurs. In the crystal, weak C—H.·O and C—H..π inter­actions link the mol­ecules, forming sheets.
doi:10.1107/S1600536809041178
PMCID: PMC2971069  PMID: 21578325
3.  4,4′-Dimeth­oxy-2,2′-[(butane-1,4-diyldi­oxy)bis­(nitrilo­methyl­idyne)]diphenol 
The title Schiff base bis­oxime compound, C20H24N2O6, lies across an inversion centre and adopts an E configuration with respect to the C=N bond. In the mol­ecule, the oxime group is roughly coplanar with the benzene ring, forming a dihedral angle of 1.77 (2)°. An intra­molecular O—H⋯N hydrogen bond forms a six-membered ring with an S(6) motif. Weak inter­molecular C—H⋯O hydrogen bonding is present in the crystal structure.
doi:10.1107/S1600536810040511
PMCID: PMC3009145  PMID: 21589018
4.  2-Amino-1H-benzoimidazol-3-ium 4,4,4-trifluoro-1,3-dioxo-1-phenyl­butan-2-ide 
In the title compound, C7H8N3 +·C10H6F3O2 −, 1H-benzoimidazol-2-amine system adopts a planar conformation with an r.m.s. deviation of 0.0174 Å. The cation and anion in the asymmetric unit are linked by N—H⋯O hydrogen bonds. There are also additional inter­molecular N—H⋯O hydrogen bonds and π–π stacking inter­actions between the phenyl rings of neighbouring anions with centroid–centroid distances of 4.0976 (13) Å.
doi:10.1107/S1600536808037483
PMCID: PMC2959878  PMID: 21581428
5.  (1R*,2R*)-1-(7-Bromo-3-methoxy­naphthalen-2-yl)-4-(dimethyl­amino)-2-(naphthalen-1-yl)-1-phenyl­butan-2-ol 
In the crystal structure of the title compound, C33H32BrNO2, the naphthalene ring system and the benzene ring are oriented at dihedral angles of 82.24 (4) and 79.53 (4)°, respectively, to the quinoline ring system. An intra­molecular O—H⋯N hydrogen bond occurs between the hydr­oxy H atom and the amine N atom.
doi:10.1107/S1600536810005209
PMCID: PMC2983564  PMID: 21580392
6.  Ethyl 1-(butan-2-yl)-2-(2-meth­oxy­phen­yl)-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C21H24N2O3, the mean planes of the benzene ring and the benzimidazole ring system form a dihedral angle of 69.94 (7)°. The ethyl group atoms of the ethano­ate fragment are disordered over two sets of sites, with refined occupancies of 0.742 (6) and 0.258 (6). In the crystal, there are weak C—H⋯N hydrogen bonds which connect mol­ecules into chains along the b axis. A weak inter­molecular C—H⋯π inter­action is also observed.
doi:10.1107/S1600536811046095
PMCID: PMC3238892  PMID: 22199745
7.  (η5-Penta­methyl­cyclo­penta­dien­yl)(η6-4-phenyl­butan-2-one)ruthenium(II) tetra­phenyl­borate 
The title compound, [Ru(C10H15)(C10H12O)][B(C6H5)4], crystallizes as discrete (η5-penta­methyl­cyclo­penta­dien­yl)Ru(η6-4-phenyl­butan-2-one)]+ cations and [BPh4]− anions. In the cation, the non-H atoms of the butan-2-one group are approximately planar (r.m.s. deviation = 0.056 Å) and lie nearly perpendicular to the plane of the phenyl ring with a dihedral angle between the two planes of 69.3 (1)°. No significant C—H⋯O inter­actions are observed between the methyl and phenyl H atoms and the carbonyl O atom.
doi:10.1107/S1600536810046064
PMCID: PMC3011665  PMID: 21589253
8.  N-(4-Methyl­phen­yl)-N′-phenyl­butane­diamide monohydrate 
In the title hydrate, C17H18N2O2·H2O, the dihedral angles formed by the aromatic rings of the benzene and methyl­benzene groups with the mean planes of the attached NH—C(O)—CH2 fragments are 12.6 (4) and 23.3 (3)°, respectively, while that between the two aromatic rings is 73.7 (2)°. In the crystal, the water mol­ecule accepts two and makes two hydrogen bonds. The mol­ecules are packed into layers parallel to (101) by O—H⋯O and N—H⋯O hydrogen-bonding inter­actions.
doi:10.1107/S1600536811018915
PMCID: PMC3120322  PMID: 21754863
9.  4,4′-[Butane-1,4-diylbis(nitrilo­methyl­idyne)]dibenzonitrile 
The title Schiff base compound, C20H18N4, lies across a crystallographic inversion centre and adopts E configurations with respect to the C=N bonds. The asymmetric unit of the compound is composed of one half-mol­ecule. The imino group is coplanar with the benzene ring. Within the mol­ecule, the planar units are parallel but extend in opposite directions from the methyl­ene bridge. In the crystal structure, neighbouring mol­ecules are linked together by weak inter­molecular C—H⋯N hydrogen bonds involving the cyano N atoms. These form ten-membered rings, generating R 2 2(10) ring motifs, and link the mol­ecules along the c axis.
doi:10.1107/S160053680802744X
PMCID: PMC2960678  PMID: 21201826
10.  1-[3-(4-Chloro­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one 
In the title compound, C20H21ClN2O2, the benzene rings form dihedral angles of 6.35 (5) and 81.82 (5)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.145 Å). This latter ring adopts an envelope conformation with the CH grouping as the flap. The dihedral angle between the benzene rings is 75.63 (4)°. In the crystal, mol­ecules are linked by C—H⋯Cl and C—H⋯O hydrogen bonds into chains along [-201]. The crystal structure also features C—H⋯π inter­actions.
doi:10.1107/S1600536812009105
PMCID: PMC3343949  PMID: 22590030
11.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one 
In the title compound, C19H18BrFN2O, the benzene rings form dihedral angles of 5.38 (7) and 85.48 (7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849 Å), which approximates to an envelope conformation with the –CH2– group as the flap. The dihedral angle between the benzene rings is 82.86 (7)°. In the crystal, C—H⋯F and C—H⋯O hydrogen bonds link the mol­ecules to form inversion dimers and together these generate chains along [011]. The crystal packing also features C—H⋯π inter­actions.
doi:10.1107/S1600536812034368
PMCID: PMC3435682  PMID: 22969553
12.  N′-(Butan-2-yl­idene)furan-2-carbohydrazide 
The title Schiff base compound, C9H12N2O2, was obtained from a condensation reaction of butan-2-one and furan-2-carbohydrazide. The furan ring and the hydrazide fragment are roughly planar, the largest deviation from the mean plane being 0.069 (2)Å, but the butanyl­idene group is twisted slightly with respect to this plane by a dihedral angle of 5.2 (3)°. In the crystal, inter­molecular N—H⋯O hydrogen bonds link pairs of inversion-related mol­ecules, forming dimers of R 2 2(8) graph-set motif.
doi:10.1107/S1600536810038018
PMCID: PMC2983189  PMID: 21587628
13.  Bis(dimethyl­formamide-κO){4,4′,6,6′-tetra­chloro-2,2-[butane-1,4-di­yl(nitrilo­methanylyl­idene)]diphenolato-κ4 O,N,N′,O′}nickel(II) 
In the title Schiff base complex, [Ni(C18H14Cl4N2O2)(C3H7NO)2], the geometry around the NiII atom is distorted octa­hedral. It is coordinated by the N2O2 donor atoms of the tetra­dentate Schiff base ligand and the O atoms of two dimethyl­formamide mol­ecules, which are cis to one another. The benzene rings are almost normal to each other [dihedral angle = 88.60 (14)°]. The various intra­molecular C—H⋯O hydrogen bonds make S(5) and S(6) ring motifs. In the crystal, mol­ecules are linked by pairs of weak C—H⋯Cl inter­actions, forming inversion dimers.
doi:10.1107/S1600536812028681
PMCID: PMC3393240  PMID: 22807808
14.  2-Meth­oxy-N-[(S)-3-methyl­butan-2-yl]-6-{[(S)-3-methyl­butan-2-yl]amino}-3,5-dinitro­benzamide 
The title compound, C18H28N4O6, crystallizes with two mol­ecules in the asymmetric unit which differ slightly in conformation. The dihedral angle between the amide plane and the benzene ring are 72.6 (2) and 66.8 (2)° in the two mol­ecules. A strong intra­molecular N—H⋯O hydrogen bond between the amino and nitro groups occurs in each mol­ecule. The crystal structure features two symmetry-independent polymeric chains along [010] generated by N—H⋯O hydrogen bonds between the amide groups.
doi:10.1107/S1600536811049749
PMCID: PMC3239106  PMID: 22199954
15.  1,3-Bis(4-tert-butyl­phen­yl)-4-nitro­butan-1-one 
In the crystal structure of the title compound, C24H31NO3, mol­ecules are connected via C—H⋯O inter­molecular hydrogen bonds, forming dimers. The benzene rings are oriented at a dihedral angle of 29.8 (1)°.
doi:10.1107/S1600536811018277
PMCID: PMC3120520  PMID: 21754836
16.  A second monoclinic polymorph of 4,4′-[butane-1,4-diylbis(nitrilo­methyl­idyne)]dibenzonitrile 
The asymmetric unit of the title Schiff base compound, C20H18N4, contains one half-mol­ecule, lying across a crystallographic inversion centre and adopting an E configuration with respect to the C=N bonds. The imino group is coplanar with the benzene ring with a maximun deviation of 0.096 (1) Å for the N atom. Within the molecule, the planar units are parallel but extend in opposite directions from the methylene bridge. In the crystal structure, neighbouring mol­ecules are linked together by weak inter­molecular C—H⋯N hydrogen bonds involving the cyano N atoms, forming R 2 2(10) ring motifs.
doi:10.1107/S1600536808037537
PMCID: PMC2960069  PMID: 21581359
17.  Bis{1-[4-(benz­yloxy)phen­yl]-4,4,4-tri­fluoro­butane-1,3-dionato(1−)}dipyri­dine­cobalt(II) 
In the title compound, [Co(C17H12F3O3)2(C5H5N)2], the CoII ion is situated on a twofold rotation axis, coordinated by four O atoms from two 1-[4-(benz­yloxy)phen­yl]-4,4,4-trifluoro­butane-1,3-dionate(1−) (L) ligands and two N atoms from two pyridine ligands in a distorted octa­hedral geometry. The two pyridine rings form a dihedral angle of 84.63 (7)°. The two benzene rings in L are twisted at 58.83 (5)°. Weak inter­molecular C—H⋯F hydrogen bonds consolidate the crystal packing.
doi:10.1107/S1600536811043157
PMCID: PMC3247528  PMID: 22219833
18.  4-(4-Hy­droxy­phen­yl)butan-2-one 
In the title compound, C10H12O2, the substituted benzene ring is inclined at a dihedral angle of 75.9 (1)° to the almost planar butan-2-one substituent (r.m.s. deviation = 0.02 Å). In the crystal, inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into chains along the a axis.
doi:10.1107/S1600536811017272
PMCID: PMC3120435  PMID: 21754793
19.  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
20.  1,4-Bis[2-(1,3-benzothia­zol-2-yl)phen­oxy]butane 
The mol­ecule of the title compound, C30H24N2O2S2, adopts a transoid conformation consistent with the inversion centre located at the mid-point of the central C—C single bond, resulting in one half mol­ecule in the asymmetric unit. The dihedral angle between the coplanar benzothia­zole ring system and the benzene ring is 11.06 (7)°. In the crystal structure, mol­ecules are linked by weak inter­molecular π–π inter­actions between thia­zole and benzene rings to form a three-dimensional network.
doi:10.1107/S1600536808002705
PMCID: PMC2960351  PMID: 21201547
21.  2,2′-Dichloro-1,1′-[(butane-1,4-diyldi­oxy)bis­(nitrilo­methyl­idyne)]dibenzene 
The mol­ecule of the title compound, C18H18Cl2N2O2, lies across a crystallographic inversion centre and adopts an E configuration with respect to the azomethine C=N bond. The imino group is coplanar with the aromatic ring. Within the mol­ecule, the planar units are parallel, but extend in opposite directions from the dimethyl­ene bridge. In the crystal structure, the title compound exhibits a layer packing structure via weak π–π stacking inter­actions [inter­molecular plane-to-plane distances between adjacent aromatic rings are 3.461 (3) Å]. Mol­ecules in each layer are linked by inter­molecular C—H⋯O hydrogen-bonding inter­actions.
doi:10.1107/S1600536808024355
PMCID: PMC2960536  PMID: 21201668
22.  tert-Butyl N-[3-hy­droxy-1-phenyl-4-(pyrimidin-2-ylsulfan­yl)butan-2-yl]carbamate monohydrate 
In the title hydrate, C19H25N3O3S·H2O, the configuration at each chiral centre in the organic mol­ecule is S, with the hy­droxy and carbamate substituents being anti [O—C—C—N torsion angle = −179.3 (3)°]. The thio­pyrimidyl and carbamate residues lie to one side of the pseudo-mirror plane defined by the C5S backbone of the mol­ecule; this plane approximately bis­ects the benzene ring at the 1- and 4-C atoms. The dihedral angle formed between the terminal rings is 5.06 (18)°. In the crystal, supra­molecular tubes aligned along the b axis are found: these are sustained by a combination of O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds.
doi:10.1107/S1600536811031850
PMCID: PMC3200972  PMID: 22064897
23.  2-Bromo-N′-[(2Z)-butan-2-yl­idene]-5-methoxy­benzohydrazide 
In the title compound, C12H15BrN2O2, the dihedral angle between the benzene ring and the mean plane of the amide grouping is 77.7 (8)°. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds occur, and the packing is further supported by C—H⋯O and C—H⋯Br inter­actions and weak π–π ring stacking inter­actions.
doi:10.1107/S1600536809044869
PMCID: PMC2971143  PMID: 21578539
24.  1,4-Bis(4-chloro­phen­yl)butane-1,4-dione 
The mol­ecule of title compound, C16H12Cl2O2, is centrosymmetric. Thus, the asymmetric unit comprises two half-mol­ecules. The two benzene rings are coplanar in each independent molecule (dihedral angles = 0°). The crystal packing exhibits inter­molecular C—H⋯O hydrogen bonds and C—H⋯π inter­actions.
doi:10.1107/S1600536808039251
PMCID: PMC2959836  PMID: 21581437
25.  4,6-Di­bromo-N-{3-[(4,6-di­bromo-2,3-di­methyl­phenyl)imino]butan-2-yl­idene}-2,3-di­methyl­aniline 
The title compound, C20H20Br4N2, is a product of the condensation reaction of 4,6-di­bromo-2,3-di­methyl­aniline and butane-2,3-dione. The mol­ecule has a center of symmetry at the mid-point of the central C—C bond. The dihedral angle between the benzene ring and the 1,4-di­aza­butadiene plane is 78.3 (2)°. Niether hydrogen bonding nor aromatic stacking is observed in the crystal structure.
doi:10.1107/S1600536813023921
PMCID: PMC3790371  PMID: 24098193

Results 1-25 (226887)