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author:("asuki, G.")
1.  Crystal structure of (E)-1-(4′-methyl-[1,1′-biphen­yl]-4-yl)-3-(3-nitro­phen­yl)prop-2-en-1-one 
In the title compound, C22H17NO3, the mol­ecule has an E conformation about the C=C bond, and the C—C=C—C torsion angle is −177.7 (3)°. The planes of the terminal benzene rings are twisted by 41.62 (16)°, while the biphenyl unit is non-planar, the dihedral angle between the planes of the rings being 38.02 (15)°. The dihedral angle between the nitro­phenyl ring and the inner benzene ring is 5.29 (16)°. In the crystal, mol­ecules are linked by two weak C—H⋯π inter­actions, forming rectangular tubes propagating along the b-axis direction.
doi:10.1107/S2056989014027443
PMCID: PMC4331888
crystal structure; chalcones; C—H⋯π inter­actions
2.  Crystal structure of (E)-1-(4′-meth­oxy-[1,1′-biphen­yl]-4-yl)-3-(3-nitro­phen­yl)prop-2-en-1-one 
The title compound crystallized with two independent mol­ecules in the asymmetric unit. In the crystal, they are linked to one another, forming chains enclosing (10) and (12) ring motifs.
The title compound, C22H17NO4, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. Each mol­ecule exists as an E isomer with C—C=C—C torsion angles of −175.69 (17) and −178.41 (17)° in A and B, respectively. In mol­ecule A, the planes of the terminal benzene rings are twisted by an angle of 26.67 (10)°, while the biphenyl unit is non-planar, the dihedral angle between the rings being 30.81 (10)°. The dihedral angle between the nitro­phenyl ring and the inner phenyl ring is 6.50 (9)°. The corresponding values in mol­ecule B are 60.61 (9), 31.07 (8) and 31.05 (9)°. In the crystal, mol­ecules are arranged in a head-to-head manner, with the 3-nitro­phenyl groups nearly parallel to one another. The A and B mol­ecules are linked to one another via C—H⋯O hydrogen bonds, forming chains lying parallel to (-320) and enclosing R 2 2(10) and R 2 2(12) ring motifs. The meth­oxy group in both mol­ecules is positionally disordered with a refined occupancy ratio of 0.979 (4):0.021 (4) for mol­ecule A and 0.55 (4):0.45 (4) for mol­ecule B.
doi:10.1107/S2056989014025110
PMCID: PMC4331905
crystal structure; chalcones; C—H⋯O hydrogen bonding; main-residue disorder
3.  Crystal structure of (Z)-3-{3-(4-chloro­phen­yl)-2-[(4-chloro­phen­yl)imino]-2,3-di­hydro­thia­zol-4-yl}-2H-chromen-2-one 
In the title compound, C24H14Cl2N2O2S, the 2H-chromene ring system is approximately planar, with a maximum deviation of 0.025 (2) Å. The thia­zole ring is almost planar, with an r.m.s. deviation of 0.0022 Å, and makes a dihedral angle of 58.52 (7)° with the chromene ring system. The chromene ring system is inclined at angles of 58.3 (1) and 55.39 (9)° with respect to the two chloro­phenyl rings. The two chloro­phenyl rings show significant deviation from coplanarity, with a dihedral angle between them of 47.69 (8)°. The crystal structure features C—H⋯Cl inter­actions extending in (100) and propagating along the a-axis direction and weak π–π inter­actions [centroid–centroid separation = 3.867 (2) Å].
doi:10.1107/S1600536814024775
PMCID: PMC4257461  PMID: 25553038
crystal structure; 2H-chromen-2-one; bioactivity; hydrogen bonding; π–π inter­actions
4.  4-Fluoro-N-(4-hy­droxy­benzyl­idene)aniline 
In the title compound, C13H10FNO, the benzene ring planes are inclined at an angle of 50.52 (8)°. A characteristic of aromatic Schiff bases with N-aryl substituents is that the terminal phenyl rings are twisted relative to the plane of the HC=N link between them. In this case, the HC=N unit makes dihedral angles of 10.6 (2) and 40.5 (2)° with the hy­droxy­benzene and fluro­benzene rings, respectively. In the crystal, O—H⋯N and C—H⋯F hydrogen bonds lead to the formation of chains along the c- and b-axis directions, respectively. C—H⋯π contacts link mol­ecules along a and these contacts combine to generate a three-dimensional network with mol­ecules stacked along the b-axis direction.
doi:10.1107/S1600536814015153
PMCID: PMC4158537  PMID: 25249910
crystal structure
5.  3-Methyl­benzo[1,2-c:5,4-c′]dichromen-6(8H)-one 
The title compound, C21H14O3, crystallizes with eight independent mol­ecules (A–H) in the asymmetric unit which are arranged in four groups of two mol­ecules each (AB, CD, EF and GH). In each mol­ecule, the pyran-2-one ring is planar (r.m.s. deviations vary from 0.001 to 0.017 Å), while the pyran ring has a screw-boat conformation. In the crystal, mol­ecules stack in two columns, along the [10-1] direction, composed of mol­ecules C, B, E and G, and D, A, F and H. Mol­ecules A and F are linked via C—H⋯O hydrogen bonds. In addition, there are a number of C—H⋯π contacts present involving all of the mol­ecules. These inter­actions result in the formation of a three-dimensional network.
doi:10.1107/S1600536814015001
PMCID: PMC4158523  PMID: 25249891
crystal structure
6.  (E)-1-([1,1′-Biphen­yl]-4-yl)-3-(2-methyl­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C22H18O, the o-tolyl ring is connected through a conjugated double bond. The mol­ecule adopts an E conformation and the C—C=C—C torsion angle is 178.77 (13)°. The overall conformation may be described by the values of dihedral angles between the different planes. The terminal rings are twisted by an angle of 54.75 (8)°, while the biphenyl part is not planar, the dihedral angle between the planes of the rings being 40.65 (8)°. The dihedral angle between the benzene rings is 14.10 (7)°. There are three weak C—H⋯π inter­actions found in the crystal structure. No classic hydrogen bonds are observed.
doi:10.1107/S1600536814014317
PMCID: PMC4120573  PMID: 25161590
crystal structure
7.  (E)-N′-(3,4-Di­meth­oxy­benzyl­idene)nicotinohydrazide monohydrate 
In the title hydrated compound, C15H15N3O3·H2O, the nicotinohydrazide mol­ecule adopts a trans conformation with respect to the C=N double bond. The dihedral angle between the benzene and pyridine rings is 5.10 (14)°. In the crystal, the solvent water mol­ecule acts as an acceptor, forming an N—H⋯O hydrogen bond supported by two C—H⋯O contacts. It also acts as a donor, forming bifurcated O—H⋯(O,O) and O—H⋯N hydrogen bonds that combine with the former contacts to form zigzag chains of mol­ecules along the c-axis direction. An additional O—H⋯O donor contact completes a set of six hydrogen bonds to and from the water mol­ecule and connects it to a third nicotinohydrazide mol­ecule. This latter contact combines with weaker C—H⋯O hydrogen bonds supported by a C—H⋯π contact to stack mol­ecules along b in a three-dimensional network.
doi:10.1107/S1600536814013798
PMCID: PMC4120580  PMID: 25161576
8.  Di­aqua­tetra­kis­(1H-imidazole-κN 3)magnesium dichloride 
In the title compound, [Mg(C3H3N2)4(H2O)2]Cl2, the MgII cation lies on a crystallographic inversion centre and is coordinated by two water mol­ecules and four N-atom donors from monodentate imidazole ligands, giving a slightly distorted octa­hedral stereochemistry. In the crystal, water O—H⋯Cl and imidazole N—H⋯Cl hydrogen bonds give rise to a three-dimensional structure.
doi:10.1107/S1600536813021478
PMCID: PMC3884374  PMID: 24426982
9.  (E)-N′-(4-Meth­oxy­benzyl­idene)pyridine-3-carbohydrazide dihydrate 
In the title compound, C14H13N3O2·2H2O, the hydrazone mol­ecule adopts an E conformation with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 8.55 (10)°. The methyl­idene–hydrazide [–C(=O)–N–N=C–] fragment is essentially planar, with a maximum deviation of 0.0375 (13) Å. The mean planes of the benzene and pyridine rings make dihedral angles of 2.71 (14) and 11.25 (13)°, respectively, with mean plane of the methyl­idene-hydrazide fragment. In the crystal, the benzohydrazide and water mol­ecules are linked by N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds into a three-dimensional network.
doi:10.1107/S1600536813017406
PMCID: PMC3770434  PMID: 24046719
10.  rac-4a,10b-cis,10b,5c-trans-5-(7-Methyl-2-oxo-2H-chromen-4-yl)-3,4,4a,5,6,10b-hexa­hydro-2H-pyrano[3,2-c]quinoline 
In the racemic title compound, C22H21NO3, the nitro­gen-containing ring of the pyran­oquinoline moiety adopts a slightly distorted half-chair conformation and the oxygen-containing ring adopts a slightly distorted chair conformation. The benzene rings make a dihedral angle of 84.97 (8)°. In the crystal, weak C—H⋯O inter­actions link the mol­ecules into chains extending along the a-axis direction.
doi:10.1107/S1600536813001876
PMCID: PMC3569807  PMID: 23424553
11.  N-(4,4′-Dibromo-[1,1′-biphen­yl]-2-yl)benzamide 
In the title compound, C19H13Br2NO, the dihedral angle between the rings of the biphenyl group is 53.59 (14)°. The ring of the benzamide group is inclined to the phenyl rings of the biphenyl group by 23.87 (15) and 75.89 (15)°. There are no significant inter­molecular inter­actions in the crystal structure.
doi:10.1107/S1600536813000597
PMCID: PMC3569757  PMID: 23424503
12.  7-[(Morpholin-4-yl)(phen­yl)meth­yl]quinolin-8-ol 
In the title compound, C20H20N2O2, the quinoline ring system makes dihedral angles of 81.05 (4) and 61.16 (5)° with the mean planes of the benzene and morpholine rings, respectively; the mean planes of the latter two rings make a dihedral angle of 83.59 (4)°. In the crystal, pairs of O—H⋯N hydrogen bonds link neighbouring mol­ecules related by a twofold rotation axis, generating R 2 2(10) motifs.
doi:10.1107/S1600536812049343
PMCID: PMC3588227  PMID: 23476429
13.  12-(4-Meth­oxy­benzo­yl)-2-methyl­benzo[f]pyrido[1,2-a]indole-6,11-dione 
In the title compound, C25H17NO4, the indolizine fused naphthaquinone unit is approximately planar [r.m.s deviation = 0.0678 Å] and makes a dihedral angle of 57.82 (5)° with the benzene ring of the meth­oxy­benzene group. The naphtho­quinone O atoms deviate, in the same sense, from the mean plane of the fused six-membered rings by 0.2001 (14) and 0.0516 (14) Å. In the crystal there is π–π stacking of inversion-related pairs of mol­ecules [inter­planar spacing = 3.514 (2) Å].
doi:10.1107/S1600536812040408
PMCID: PMC3470392  PMID: 23125805
14.  3-Chloro­methyl-6,7-dimethyl-1,2-benz­oxazole 
In the title compound, C10H10ClNO, the benzoisoxazole ring is almost planar (r.m.s. deviation = 0.0121 Å) and the chloro substituent in the side chain is anti­clinal relative to the N—C bond of the isoxazole ring. In the crystal, adjacent mol­ecules are linked via a pair of weak C—H⋯N hydrogen bonds, forming dimers through a cyclic R 2 2(8) association.
doi:10.1107/S1600536812039700
PMCID: PMC3470366  PMID: 23125779
15.  2,2′-Bithio­phene-3,3′-dicarbonitrile 
The complete mol­ecule of the title compound, C10H4N2S2, is generated by an inversion center situated at the mid-point of the bridging C—C bond. The bithio­phene ring system is planar [maximum deviation = 0.003 (2) Å] and the central C—C bond length is 1.450 (2) Å. There are no significant inter­molecular inter­actions in the crystal structure, which is stabilized by van der Waals inter­actions.
doi:10.1107/S1600536812032503
PMCID: PMC3414987  PMID: 22904974
16.  2,3,6,7-Tetra­bromo-9-butyl-9H-carbazole 
In he title compound, C16H13Br4N, the carbazole skeleton is nearly planar [maximum deviation = 0.026 (4) Å] and makes a dihedral angle of 73.8 (4)° with the butyl chain. The butyl chain adopts a trans conformation. In the crystal, mol­ecules are linked by π–π stacking inter­actions [centroid–centroid distance = 3.559 (2) Å].
doi:10.1107/S1600536812013761
PMCID: PMC3344475  PMID: 22590237
17.  4-[(E)-(4-Methyl­phen­yl)imino­meth­yl]phenol 
In the title compound, C14H13NO, the two rings show significant deviation from coplanarity, with a dihedral angle between the two planes of 49.40 (5)°. The hy­droxy group is involved in an inter­molecular O—H⋯N hydrogen bond, forming an extended one-dimensional zigzag chain along (001).
doi:10.1107/S1600536812007635
PMCID: PMC3297943  PMID: 22412746
18.  4-Bromo-N-(4-hy­droxy­benzyl­idene)­aniline 
In the title compound, C13H10BrNO, the benzene ring planes are inclined at an angle of 48.85 (17)°, resulting in a nonplanar mol­ecule. A characteristic of aromatic Schiff bases with N-aryl substituents is that the terminal phenyl rings are twisted relative to the HC=N plane. In this case, the HC=N unit makes dihedral angles of 11.1 (4) and 38.5 (3)° with the hy­droxy­benzene and bromo­benzene rings, respectively. In the crystal, the molecules are linked by O—H⋯N hydrogen bonds to form infinite (C8) chains along the b axis.
doi:10.1107/S1600536812006101
PMCID: PMC3297843  PMID: 22412646
19.  4-(4-Meth­oxy­pheneth­yl)-3,5-diphenyl-4H-1,2,4-triazole 
In the title compound, C23H21N3O, the dihedral angles formed by the mean plane of the triazole ring [maximum deviation = 0.007 (1) Å] and the three phenyl rings are 51.13 (8), 52.84 (8) and 47.04 (8)°. In the crystal, mol­ecules are linked by weak C—H⋯N inter­actions, forming infinite chains propagating along the b-axis direction.
doi:10.1107/S1600536812000359
PMCID: PMC3275069  PMID: 22347014
20.  4,4′-Dibromo-2-nitro­biphen­yl 
The title compound, C12H7Br2NO2, a biphenyl derivative, displays a twisted conformation with the two benzene rings making a dihedral angle of 55.34 (14)°. The dihedral angle between the nitro group and its parent benzene ring is 26.8 (2)°. The crystal structure is stabilized by inter­molecular C—H⋯Br and C—H⋯O inter­actions, which lead to the formation of chains propagating along the c-axis direction.
doi:10.1107/S1600536812000347
PMCID: PMC3275008  PMID: 22346953
21.  3-[Chloro­(phen­yl)meth­yl]-6-methyl-1,2-benzoxazole 
The title compound, C15H12ClNO, is a functionalized 1,2-benzoxazole with a chloro­(phen­yl)methyl substituent. The mol­ecule is V-shaped, the dihedral angle between the mean plane of the 1,2-benzoxazole system [maximum deviation = 0.023 (3) Å for the N atom] and the phenyl ring being 70.33 (14)°. There are no hydrogen-bonding inter­actions in the crystal structure, which is stabilized by van der Waals inter­actions only.
doi:10.1107/S1600536811042462
PMCID: PMC3247399  PMID: 22220017
22.  (Z)-4-{1-[(2-Hy­droxy­ethyl)­amino]­ethyl­idene}-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one 
In the title compound C14H17N3O2, the dihedral angle between the rings is 16.68 (13)°. Although the compound crystallizes in the keto form, the possibility of keto-enamine–enol-imine tautomerism is explained by a strong intra­molecular N—H⋯O hydrogen bond.
doi:10.1107/S1600536810054127
PMCID: PMC3051635  PMID: 21523108

Results 1-22 (22)