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1.  Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetra­aza­tetra­cyclo[7.7.0.02,7.011,15]hexa­deca-1(16),2,4,6,9,11(15),12-heptaen-8-yl­idene]propandi­nitrile 
In the title mol­ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol­ecules stack along the b-axis direction via offset π-stacking [centroid–centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C—H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4).
doi:10.1107/S1600536814024167
PMCID: PMC4257392  PMID: 25553023
crystal structure; hepta­ene; propandi­nitrile; pyrazine scaffold compound; fused tetracyclic core
2.  Crystal structure of (E)-4-{[2-(2,4-di­nitro­phen­yl)hydrazin-1-yl­idene]meth­yl}-3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole 
The title compound, C21H17N7O4, is in an ‘extended’ conformation aided by an intra­molecular N—H⋯O hydrogen bond. The pyrazole ring makes dihedral angles of 29.17 (6), 65.47 (4) and 9.91 (7)°, respectively, with the phenyl, pyrrole and benzene rings. In the crystal, mol­ecules are connected by pairs of N—H⋯O and C—H⋯O hydrogen bonds, forming inversion dimers which associate into ribbons running along the b axis through complementary C—H⋯O inter­actions.
doi:10.1107/S1600536814024039
PMCID: PMC4257438  PMID: 25553024
crystal structure; pyrazole; azo­pyrazole; hydrogen bonding
3.  Crystal structure of 5-(4,5-di­hydro-1H-imidazol-2-yl)-3-methyl-1-phenyl-1H-pyrazolo­[3,4-b]pyrazin-6-amine 
In the title compound, C15H15N7, the phenyl ring is inclined by 19.86 (5)° to the mean plane of the pyrazolo­[3,4-b]pyrazine core. In the crystal, N—H⋯N and C—H⋯N hydrogen bonds form [010] chains, which stack via π–π inter­actions [centroid–centroid distance between the pyrazole rings = 3.4322 (7) Å].
doi:10.1107/S160053681402354X
PMCID: PMC4257272  PMID: 25484835
crystal structure; pyrazolo­[3,4-b]pyrazine; hydrogen bonding; π–π inter­actions; scaffold compounds
4.  Crystal structure of (E)-N-{[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl­idene}hydroxyl­amine 
The title compound, C15H14N4O, crystallizes with two mol­ecules in the asymmetric unit with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.175 Å). In the first mol­ecule, the dihedral angles between the planes of the central pyrazole ring and the pendant phenyl and pyrrole rings are 42.69 (8) and 51.88 (6)°, respectively, with corresponding angles of 54.49 (7) and 49.61 (9)°, respectively, in the second mol­ecule. In the crystal, the two mol­ecules, together with their inversion-symmetry counterparts, are linked into tetra­mers by O—H⋯N hydrogen bonds. The tetra­mers form layers parallel to (211) through pairwise C—H⋯π inter­actions.
doi:10.1107/S1600536814023514
PMCID: PMC4257281  PMID: 25484837
crystal structure; pyrrole ring; hydrogen bonding; hydroxyl­amine
5.  Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]­prop-2-enoate 
The title compound, C16H16N4O2, crystallizes with two mol­ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799 (2):0.201 (2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol­ecules, as indicated by the syn N—N—Car—Car (ar = aromatic) torsion angles of 39.7 (2) and −36.9 (2)°. Each mol­ecule features an intra­molecular N—H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, C—H⋯O and C—H⋯N inter­actions direct the packing into a layered structure parallel to (110).
doi:10.1107/S1600536814023502
PMCID: PMC4257344  PMID: 25484836
crystal structure; pyrazole ring; disorder; acrylate compounds
6.  Crystal structure of 3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbaldehyde 
In the title compound, C15H13N3O, the pyrrolyl and phenyl rings make dihedral angles of 58.99 (5) and 34.95 (5)°, respectively, with the central pyrazole ring. In the crystal, weak, pairwise C—H⋯O inter­actions across centers of symmetry form dimers, which are further associated into corrugated sheets running approximately parallel to (100) via weak C—H⋯N inter­actions.
doi:10.1107/S1600536814020984
PMCID: PMC4257204  PMID: 25484712
crystal structure; pyrazole ring; pyrrolyl ring; dimers
7.  Crystal structure of 4-((1E)-1-{(2Z)-2-[4-(4-bromo­phen­yl)-3-phenyl-2,3-di­hydro-1,3-thia­zol-2-yl­idene]hydrazin-1-yl­idene}eth­yl)phenol hemihydrate 
In the title compound, C23H18BrN3OS·0.5H2O, the bromo­phenyl, phenyl and phenol rings make dihedral angles of 46.5 (1), 66.78 (8) and 15.4 (2)°, respectively, with the mean squares plane of the thia­zol­idene ring. In the crystal, the lattice water mol­ecule is hydrogen bonded to the phenol group and makes a weaker O—H⋯N connection to an inversion-related mol­ecule, forming a ring while weak pairwise C—H⋯S inter­actions involving inversion-related mol­ecules form a second ring. Both these motifs result in the formation of two-dimensional networks lying parallel to (10-1).
doi:10.1107/S1600536814019473
PMCID: PMC4257180  PMID: 25484708
crystal structure; phenol; C—H⋯S inter­actions; thia­zole scaffold compounds; medicinal applications
8.  Crystal structure of (E)-1(anthracen-9-ylmethylidene)[2-(morpholin-4-yl)eth­yl]amine 
The title compound, C21H22N2O, crystallizes with two independent mol­ecules in the asymmetric unit. In both mol­ecules, the anthracene ring systems are almost planar, with maximum deviations of 0.071 (8) and 0.028 (7) Å, and make dihedral angles of 73.4 (2) and 73.3 (2)° with the least-squares planes formed by the four C atoms of the morpholine rings, which adopt a chair conformation. An intra­molecular C—H⋯π inter­action occurs. In the crystal, the packing is stabilized by weak C—H⋯O hydrogen bonds, which connect pairs of molecules into parallel to the c axis, and C—H⋯π inter­actions.
doi:10.1107/S1600536814018807
PMCID: PMC4186061  PMID: 25309217
crystal structure; C—H⋯π inter­actions; Schiff bases; anthracene; morpholine; methanimine
9.  Crystal structure of N-[4-amino-5-cyano-6-(methyl­sulfan­yl)pyridin-2-yl]-2-(cyclo­hexyl­sulfan­yl)acetamide 
In the title mol­ecule, C15H20N4OS2, the acetamido fragment is nearly coplanar with the pyridyl ring [C—N—C—C torsion angle = −4.1 (2)°], while the cyclo­hexyl­sulfanyl portion protrudes from this plane [N—C—C—S torsion angle = −40.8 (6)°]. In the crystal, alternating pairwise N—H⋯O and N—H⋯N hydrogen bonds across inversion centres form chains along [101], which are associated into stepped layers via offset π–π stacking between pyridyl rings [centroid–centroid distance = 3.566 (1) Å]. The cyclo­hexyl group and the two atoms of the S—C bond attached to it are disordered over two sets of sites with site-occupancy factors of 0.8845 (18) and 0.1155 (18).
doi:10.1107/S1600536814018534
PMCID: PMC4186101  PMID: 25309209
crystal structure; acetamido; cyclo­hexyl­sulfan­yl; hydrogen bonds; π–π stacking
10.  Crystal structure of 4,6-di­amino-2-sulfanyl­idene-1,2-di­hydro­pyridine-3-carbo­nitrile 
The title compound, C6H6N4S, crystallizes with two independent mol­ecules, A and B, in the asymmetric unit. Both independent mol­ecules are almost planar [maximum deviations of 0.068 (6) Å in mol­ecule A and 0.079 (6) Å in mol­ecule B]. In the crystal, mol­ecules A and B are linked by N—H⋯S, N—H⋯N and C—H⋯S hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536814018029
PMCID: PMC4186145  PMID: 25309298
crystal structure; polyfuntional pyridines; 3-cyano­pyridine-2(1H)-thio­nes; hydrogen bonding
11.  Crystal structure of 1H-imidazol-3-ium 2-(1,3-dioxoisoindolin-2-yl)acetate 
The title salt, C3H5N2 +·C10H6NO4 −, was obtained during a study of the co-crystallization of N′-[bis­(1H-imidazol-1-yl)methyl­ene]isonicotinohydrazide with (1,3-dioxoisoindolin-2-yl)acetic acid under aqueous conditions. The 1,3-dioxoisoindolinyl ring system of the anion is essentially planar [maximum deviation = 0.023 (2) Å]. In the crystal, cations and anions are linked via classical N—H⋯O hydrogen bonds and weak C—H⋯O hydrogen bonds, forming a three-dimensional network. Weak C—H⋯π inter­actions and π–π stacking inter­actions [centroid–centroid distances = 3.4728 (13) and 3.7339 (13) Å] also occur in the crystal.
doi:10.1107/S1600536814017619
PMCID: PMC4186205  PMID: 25309291
crystal structure; 1H-imidazol-3-ium salt; 2-(1,3-dioxoisoindolin-2-yl)acetate salt; hydrogen bonding; π–π stacking inter­actions; co-crystallization; pharmaceuticals
12.  Crystal structure of (E)-N-(3,4-di­meth­oxy­benzyl­idene)morpholin-4-amine 
In the title compound, C13H18N2O3, the benzene ring makes a dihedral angle of 17.19 (11)° with the least-squares plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation. In the crystal, C—H⋯N hydrogen bonds link the mol­ecules into supramolecular chains running along a 21 screw axis parallel to the b-axis direction. Weak C—H⋯π inter­actions are also observed.
doi:10.1107/S160053681401678X
PMCID: PMC4186114  PMID: 25309263
crystal structure; hydrogen bonding; C—H⋯π inter­actions; Schiff bases; morpholin-4-amine
13.  Crystal structure of {(E)-4-[(1-allyl-1H-1,2,3-triazol-4-yl)meth­oxy]benzyl­idene}[2-(morpholin-4-yl)eth­yl]amine 
In the title compound, C19H25N5O2, the morpholine ring has a chair conformation. The plane of the central benzene ring makes dihedral angles of 88.75 (12) and 60.02 (7)°, respectively, with the mean plane formed by the four planar C atoms of the morpholine ring and with the plane of the triazole ring. In the crystal, mol­ecules are linked via C—H⋯π inter­actions, forming slabs lying parallel to (10-1). The C atoms of the bridging ethyl­ene group, between the morpholine and benzene rings, and the terminal ethene group of the prop-1-ene substituent attached to the triazole ring, are disordered over two sets of sites, with an occupancy ratio of 0.634 (13):0.366 (13).
doi:10.1107/S1600536814016754
PMCID: PMC4186139  PMID: 25309262
crystal structure; Schiff base; morpholine; 1,2,3-triazole; disorder
14.  Crystal structure of 2-[(E)-2-(2-chloro­benzyl­idene)hydrazin-1-yl]-4-phenyl-1,3-thia­zole 
The asymmetric unit of the title compound, C16H12ClN3S, contains two independent mol­ecules whose conformations differ primarily in the orientations of the phenyl and chloro­benzene rings with respect to the thia­zole ring. In the first mol­ecule, the dihedral angles are 3.0 (1) and 9.2 (1)°, respectively, for the phenyl ring and the chloro­benzene ring, while in the second mol­ecule, the corresponding angles are 18.6 (1) and 23.4 (1)°. In the crystal, the two independent mol­ecules are associated via complementary N—H⋯N hydrogen bonds into a dimer. These dimers are associated through weak C—H⋯Cl and C—H⋯S inter­actions into supra­molecular chains propagating along the a-axis direction.
doi:10.1107/S1600536814016298
PMCID: PMC4186150  PMID: 25309246
crystal structure; 1,3-thia­zole; hydrogen bonding; hydrogen-bonded dimers
15.  Crystal structure of ethyl 2-({[(4Z)-3,5-dioxo-1-phenyl­pyrazolidin-4-yl­idene]meth­yl}amino)­acetate 
The title compound, C14H15N3O4, is nearly planar, the dihedral angle between the planes of the phenyl and pyrazolidine rings being 1.13 (7) Å, and that between the plane of the pyrazolidine ring and the mean plane of the side chain [C—N—C–C(=O)—O; r.m.s. deviation = 0.024 Å] being 2.52 (7)°. This is due in large part to the presence of the intra­molecular N—H⋯O and C—H⋯O hydrogen bonds. In the crystal, pairwise N—H⋯O hydrogen bonds form inversion dimers, which are further associated into layers, lying very close to plane (-120), via pairwise C—H⋯O hydrogen bonds. The layers are then weakly connected through C—H⋯O hydrogen bonds, forming a three-dimensional structure.
doi:10.1107/S1600536814016766
PMCID: PMC4186195  PMID: 25309265
crystal structure; hydrogen bonding; hydrogen-bonded dimers; pyrazolidine-3,5-dione; amino­acetic acid ester
16.  1-[3-(Morpholin-4-yl)prop­yl]-3-[(naph­tha­len-2-yl)oxy]-4-(3-nitro­phen­yl)azeti­din-2-one 
In the title compound, C26H27N3O5, the β-lactam (azetidin-2-one) ring is nearly planar [maximum deviation = 0.011 (3) Å]. The mean plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation, the benzene ring and the naphthalene ring system form dihedral angles of 72.85 (17), 87.46 (15) and 65.96 (11)°, respectively, with the β-lactam ring. In the crystal, molecules are linked via C—H⋯O hydrogen bonds, forming inversion dimers with R 2 2(8).
doi:10.1107/S1600536814014949
PMCID: PMC4158481  PMID: 25249888
crystal structure
17.  3-(2,4-Di­chloro­phen­oxy)-1-(4-meth­oxy­benz­yl)-4-(4-nitro­phen­yl)azetidin-2-one 
The β-lactam ring of the title compound, C23H18Cl2N2O5, is nearly planar [maximum deviation = 0.019 (2) Å for the N atom] and its mean plane makes dihedral angles of 56.86 (15), 68.83 (15) and 83.75 (15)° with the di­chloro-, nitro- and meth­oxy-substituted benzene rings, respectively. In the crystal, mol­ecules are linked by pairs of C—H⋯O hydrogen bonds, forming inversion dimers with R 2 2(10) loops. The dimers are linked by further C—H⋯O hydrogen bonds, forming sheets lying parallel to (001). The mol­ecular packing is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536814015013
PMCID: PMC4158542  PMID: 25249889
crystal structure
18.  1-[(Cyclo­hexyl­idene)amino]-3-(prop-2-en-1-yl)thio­urea 
The asymmetric unit of the title compound, C10H17N3S, consists of three symmetry-independent mol­ecules with distinctly different conformations, as indicated for example by the C—N—C—C torsion angles of −155.9 (3), 89.9 (3) and 81.1 (4)° along the bond between thio­urea and allyl units. In the crystal, mol­ecules are connected via N—H⋯N and N—H⋯S hydrogen bonds into chains extending along [110] that are further associated through C—H⋯N inter­actions into layers parallel to (001). The allyl group in one of the independent mol­ecules is disordered over two sets of sites with an occupancy ratio of 0.853 (6):0.147 (6).
doi:10.1107/S1600536814014834
PMCID: PMC4120545  PMID: 25161602
crystal structure
19.  3,4,6-Tri­amino-N-phenyl­thieno[2,3-b]pyridine-2-carboxamide 
In the title compound, C14H13N5OS, the dihedral angle between the fused ring system (r.m.s. deviation = 0.028 Å) and the phenyl ring is 48.24 (4)°. The mol­ecule features both an intra­molecular N—H⋯O and an N—H⋯N hydrogen bond. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯N hydrogen bonds, generating a three-dimensional network. A weak N—H⋯π inter­action is also observed.
doi:10.1107/S1600536814013981
PMCID: PMC4120554  PMID: 25161586
crystal structure
20.  3-Oxo-N′,2-diphenyl-2,3-di­hydro-1H-pyrazole-4-carbohydrazide 
In the title compound, C16H14N4O2, the pyrazole ring makes a dihedral angle of 10.49 (8)° with its N-bound phenyl group, while it is nearly perpendicular to the other phenyl ring [dihedral angle = 88.47 (5)°]. The mol­ecular conformation is stabilized by intra­molecular C—H⋯O and N—H⋯O hydrogen bonds. In the crystal, the packing involves sheets of mol­ecules parallel to (100) linked by N—H⋯O hydrogen bonds. A C—H⋯O interaction is also observed.
doi:10.1107/S1600536814012392
PMCID: PMC4120620  PMID: 25161596
21.  (E)-4-{[(Morpholin-4-yl)imino]­meth­yl}benzo­nitrile 
In the title compound, C12H13N3O, the morpholine ring adopts a chair conformation and its mean plane is inclined to that of the benzene ring by 16.78 (12)°. The N—N=C—C bridge, which has an E conformation, has a torsion angle of 173.80 (19)°. In the crystal, mol­ecules stack along the a axis but there are no significant inter­molecular inter­actions present.
doi:10.1107/S1600536814014020
PMCID: PMC4120609  PMID: 25161580
crystal structure
22.  1-(Morpholin-4-yl)-4-(2-nitro­phen­yl)spiro­[azetidine-3,9′-xanthen]-2-one 
In the title compound, C22H21N3O5, the β-lactam (azetidin-2-one) ring is nearly planar [maximum deviation = 0.010 (1) Å] and makes dihedral angles of 69.22 (5), 55.32 (5) and 89.42 (4)° with the least-squares planes formed by the four C atoms of the morpholine ring, which adopts a chair conformation, the benzene ring and the xanthene ring system, respectively. In the crystal, C—H⋯O hydrogen-bond contacts connect neighbouring mol­ecules into infinite zigzag chains running parallel to the b axis.
doi:10.1107/S1600536814013464
PMCID: PMC4120553  PMID: 25161561
23.  Ethyl 2-[({[4-amino-5-cyano-6-(methyl­sulfan­yl)pyridin-2-yl]carbamo­yl}meth­yl)sulfan­yl]acetate monohydrate 
The title compound, C13H16N4O3S2·H2O, crystallizes in a ‘folded’ conformation with the ester group lying over the carbamoyl moiety, with one solvent water mol­ecule. The mol­ecular conformation is stabilized by an intra­molecular C—H⋯O hydrogen bond, and an N—H⋯O hydrogen-bonding inter­action involving the lattice water mol­ecule. The packing involves N—H⋯N, N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101).
doi:10.1107/S1600536814012495
PMCID: PMC4120541  PMID: 25161542
24.  4′-Phenyl-3,4-di­hydro-2H-spiro­[naph­tha­lene-1,3′-[1,2,4]triazole]-5′-thione 
In the title mol­ecule, C17H15N3S, the phenyl group makes a dihedral angle of 57.29 (11)° with the mean plane of the triazole ring, which in turn makes an angle of 86.83 (12)° with the plane of the aromatic portion of the tetra­hydro­naphthalene moiety. In the crystal, mol­ecules are linked by weak C—H⋯S hydrogen bonds into supra­molecular chains propagating along the a-axis direction. Weak C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536814012409
PMCID: PMC4051013  PMID: 24940303
25.  (2E)-4-(4-Bromo­phen­yl)-2-{2-[(1E)-cyclo­pentyl­idene]hydrazin-1-yl­idene}-3-phenyl-2,3-di­hydro-1,3-thia­zole 
In the title compound, C20H18BrN3S, the cyclo­pentane ring adopts a half-chair conformation. The 4-bromo­phenyl and phenyl rings make dihedral angles of 34.6 (1) and 68.52 (6)°, respectively, with the di­hydro­thia­zole ring. In the crystal, the mol­ecules pack in sheets approximately parallel to (101) which are formed by weak C—H⋯Br inter­actions
doi:10.1107/S1600536814010897
PMCID: PMC4051030  PMID: 24940250

Results 1-25 (317)