Search tips
Search criteria

Results 1-25 (342)

Clipboard (0)

Select a Filter Below

more »
Year of Publication
Document Types
1.  Crystal structure of 4-amino-3-(3-methyl-5-phenyl-1H-pyrazol-1-yl)-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C12H12N6S, the dihedral angles between the central pyrazole ring and the pendant triazole and benzene rings are 68.01 (4) and 59.83 (9)°, respectively. In the crystal, mol­ecules are linked by N—H⋯N and N—H⋯S hydrogen bonds, generating (10-1) sheets.
PMCID: PMC4459321  PMID: 26090200
crystal structure; amino­triazoles; hydrogen bonding
2.  Crystal structure of 5-(4-methyl­phen­yl)-3-[(E)-2-(4-methyl­phen­yl)ethen­yl]cyclo­hex-2-en-1-one 
In the title compound, C22H22O, the dihedral angle between the planes of the benzene rings is 53.55 (7)°. Weak C—H⋯O inter­actions help to direct the packing, forming sheets lying parallel to (020).
PMCID: PMC4459340  PMID: 26090214
crystal structure; cyclo­hexenenones; α,β-unsaturated ketones; C—H⋯O inter­actions
3.  Crystal structure of 1-{3-acetyl-2-(4-chloro­phen­yl)-6-hy­droxy-4-[(2-hy­droxy­prop­yl)amino]-6-methyl­cyclo­hex-3-en-1-yl}ethanone 
In the title compound, C20H26ClNO4, the central cyclo­hexene ring adopts an approximate envelope conformation with the C atom binding with the hy­droxy group at the tip of the flap. There is an intramolecular N—H⋯O hydrogen bond generating an S(6) ring motif. In the crystal, classical O—H⋯O hydrogen bonds and weak C—H⋯O and C—H⋯Cl inter­actions link the mol­ecules, forming a three-dimensional supra­molecular architecture. The crystal structure was refined as a four-component twin.
PMCID: PMC4420087  PMID: 25995954
crystal structure; 1,3-diketones; hydrogen bonding
4.  Crystal structure of 4-bromo-2-[(E)-N-(2,2,6,6-tetra­methyl­piperidin-4-yl)carboximido­yl]phenol dihydrate 
In the title hydrate, C16H23BrN2O·2H2O, the organic mol­ecule features a strong intra­molecular O—H⋯N hydrogen bond. The piperidine ring, in addition, adopts a chair conformation with the exocyclic C—N bond in an equatorial orientation. The water molecules of crystallization are disordered (each over two sets of sites with half occupancy. In the crystal, they associate into corrugated (100) sheets of (H2O)4 tetra­mers linked by O—H⋯O hydrogen bonds. The organic mol­ecules, in turn, are arranged at both sides of these sheets, linked by water–piperidine O—H⋯N hydrogen bonds.
PMCID: PMC4420100  PMID: 25995942
crystal structure; Schiff bases; piperidines; hydrogen bonding
5.  Crystal structure of 2-(11-oxo-10H,11H-indeno­[1,2-b]chromen-10-yl)-2,3-di­hydro-1H-indene-1,3-dione 
In the title mol­ecule, C25H14O4, the fused-ring system consisting of four rings is approximately planar, with a dihedral angle of 9.62 (5)° between the planes of the indene ring system and the benzene ring. The di­hydro­indene-1,3-dione unit makes a dihedral angle of 63.50 (2)° with the mean plane of the fused-ring system. A weak C—H⋯O inter­action organizes the mol­ecules into a helical chain along the b axis. In addition, there is a π–π stacking inter­action between the five-membered rings of adjacent fused-ring systems, with a centroid–centroid distance of 3.666 (1) Å.
PMCID: PMC4420077  PMID: 25995934
crystal structure; indandiones; chromenes; coumarins; hydrogen bonding; π–π stacking
6.  Crystal structure of 2-(5-bromo-2-hy­droxy­benzyl­idene)-2,3-di­hydro-1H-indene-1,3-dione 
The title mol­ecule, C16H9BrO3, deviates slightly from planarity. The benzene ring makes a dihedral angle of 1.02 (9)° with the plane defined by the five-membered ring of the indandione moiety. The latter exhibits a minute twist indicated by the dihedral angle of 0.47 (9)° between the planes of the five- and six-membered rings. An intra­molecular C—H⋯O hydrogen bond between the attached benzene ring with one of the indandione carbonyl O atoms stabilizes the mol­ecular conformation. In the crystal, the mol­ecules form dimers across centres of inversion via pairwise O—H⋯O hydrogen bonds. The dimers form stacks running parallel to [010] and inter­act through π–π inter­actions between the five-membered ring of one mol­ecule and the six-membered rings of the indandione moiety of an adjacent mol­ecule [centroid-to-centroid distance = 3.5454 (10) Å].
PMCID: PMC4420123  PMID: 25995929
crystal structure; 3-substituted indan-1,3-diones; hydrogen bonding; π–π inter­actions
7.  Crystal structure of poly[di-μ-aqua-{5-[(1Z)-2-(4-chloro­phen­yl)-1-cyano­ethenyl]-1,2,3,4-tetra­zol-1-ido-κN 1}sodium] 
In the title compound, [Na(C10H5ClN5)(H2O)2]n, infinite chains of [Na(H2O)2]+ cations having a diamond-shaped cross-section and running parallel to the b axis are formed. O—H⋯N hydrogen bonds to the anions generate layers parallel to (100) which have the chloro­benzene­cyano­ethenyl substituents protruding from both surfaces. The sodium ion makes a short contact of 2.4801 (13) Å with the N atom of the tetra­zolide ring which is syn to the cyano N atom.
PMCID: PMC4420058  PMID: 25995885
crystal structure; sodium salt; tetra­zoles; hydrogen bonding
8.  Crystal structure of methyl 2-hy­droxy-5-[(4-oxo-4,5-di­hydro-1,3-thia­zol-2-yl)amino]benzoate 
The title compound, C11H10N2O4S, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. They differ primarily in the rotational orientation of the five-membered heterocyclic ring. In mol­ecule A this ring is inclined to the benzene ring by 48.17 (8)°, while in mol­ecule B the same dihedral angle is 23.07 (8)°. In each mol­ecule there is an intra­molecular O—H⋯O hydrogen bond involving the adjacent hydroxyl group and the ester carbonyl O atom. In the crystal, the A mol­ecules are linked via pairs of N—H⋯N hydrogen bonds, forming inversion dimers. These dimers are linked to the B mol­ecules via N—H.·O, C—H⋯O and C—H⋯S hydrogen bonds forming corrugated sheets lying parallel to (102).
PMCID: PMC4420109  PMID: 25995905
crystal structure; amino­salicylic acid; thia­zolidinones; hydrogen bonding
9.  Crystal structure of 1-[2-(2,6-di­chloro­phen­yl)-4,5-diphenyl-1H-imidazol-1-yl]propan-2-ol 
The central imidazole ring of the title compound, C24H20Cl2N2O, is twisted with respect to with the planes of the 2,6-di­chloro­benzene and two phenyl rings, making dihedral angles of 74.06 (18), 28.52 (17) and 67.65 (18)°, respectively. The phenyl ring not adjacent to the N-bonded 2-hy­droxy­propyl group shows the greatest twist, presumably to minimize steric inter­actions. In the crystal, mol­ecules are linked by O—H⋯N and C—H⋯O hydrogen-bond contacts into chains along the a-axis direction. The series of parallel chains form a two-dimensional sheet approximately parallel to the bc diagonal. In addition, C—H⋯π inter­actions are observed between the sheets. The atoms of the 2-hy­droxy­propyl group and the N atom of the 1H-imidazole ring to which it is bonded are disordered over two sets of sites, with an occupancy ratio of 0.722 (5):0.278 (5). The structure was refined as an inversion twin.
PMCID: PMC4420112  PMID: 25995914
crystal structure; 1-[2-(2,6-di­chloro­phen­yl)-4,5-diphenyl-1H-imidazol-1-yl]propan-2-ol; imidazole ring; amino alcohol; hydrogen bonding; C—H⋯π inter­actions
10.  Crystal structure of 4,6-di­amino-2-(methyl­sulfan­yl)pyridine-3-carbo­nitrile 
The title pyrimidine derivative, C7H8N4S, is essentially planar, with a maximum deviation of 0.029 (2) Å from the mean plane of the non-H atoms. In the crystal, mol­ecules are linked by an inter­molecular bifurcated N—H⋯N hydrogen bond between the cyano N atom and the two amino groups, an N—H⋯N hydrogen bond between the two amino groups and a weak C—H⋯π inter­action, forming a three-dimensional network.
PMCID: PMC4350697  PMID: 25844246
crystal structure; 4,6-di­amino-2-(methyl­sulfan­yl)pyridine-3-carbo­nitrile; multifunctional pyridines
11.  Crystal structure of 2-[(3S,4S)-4-(anthracen-9-yl)-1-(4-meth­oxy­phen­yl)-2-oxoazetidin-3-yl]-2-aza-2H-phenalene-1,3-dione unknown solvate 
The central β-lactam ring of the title compound, C36H24N2O4, is almost planar (r.m.s. deviation = 0.003 Å) and makes dihedral angles of 17.17 (19), 89.76 (17) and 78.44 (17)° with the benzene ring, the anthracene ring (r.m.s. deviation = 0.003 Å) and the 1H-benzo[de]iso­quinoline-1,3(2H)-dione moiety, which is nearly planar [maximum deviation = 0.098 (2) Å], respectively. The mol­ecular structure is stabilized by an intra­molecular C—H⋯N hydrogen bond. In the crystal, mol­ecules are linked via C—H⋯π and π–π stacking inter­actions [centroid–centroid distances = 3.5270 (19) and 3.779 (2) Å], forming a three-dimensional structure. A region of disordered electron density, probably disordered solvent mol­ecules, was treated with the SQUEEZE procedure in PLATON [Spek (2015 ▶). Acta Cryst. C71, 9–18], which indicated a solvent cavity of 322 Å3 containing approximately 91 electrons. Their formula mass and unit-cell characteristics were not taken into account during the refinement.
PMCID: PMC4350708  PMID: 25844239
crystal structure; β-lactam ring; 2-azetidinone; anthracene; intra­molecular C—H⋯N hydrogen bond; C—H⋯π inter­actions; π–π stacking inter­actions
12.  Crystal structure of N-[4-amino-5-cyano-6-(methyl­sulfan­yl)pyridin-2-yl]-2-chloro­acetamide 
In the title compound, C9H9ClN4OS, the dihedral angle between the acetamide moiety and the pyridine ring is 4.83 (12)°. The O=C—C—Cl torsion angle is 46.4 (3)° and an intra­molecular C—H⋯O inter­action generates an S(6) ring. In the crystal, mol­ecules are linked by N—H⋯O, N—H⋯N and C—H⋯N hydrogen bonds, generating sheets lying parallel to (120).
PMCID: PMC4350726  PMID: 25844231
crystal structure; N-[4-amino-5-cyano-6-(methyl­sulfan­yl)pyridin-2-yl]-2-chloro­acetamide; polyfunctional pyridines; hydrogen bonding
13.  Crystal structure of N-[4-amino-5-cyano-6-(methyl­sulfan­yl)pyridin-2-yl]acetamide hemihydrate 
The title compound, C9H10N4OS·0.5H2O, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit, together with a water mol­ecule of crystallization. The acetamide moiety, which has an extended conformation, is inclined to the pyridine ring by 7.95 (16)° in mol­ecule A and by 1.77 (16)° in mol­ecule B. In the crystal, the A and B mol­ecules are linked by two N—H⋯Ocarbon­yl hydrogen bonds, forming a dimer. The dimers are linked via N—H⋯N hydrogen bonds, forming ribbons that are linked by N—H⋯Owater hydrogen bonds to form sheets parallel to (110). The sheets are linked by O—H⋯N hydrogen bonds, forming slabs, and between the slabs there are weak slipped parallel π–π inter­actions [inter-centroid distance = 3.734 (2) Å, inter­planar distance = 3.3505 (11) Å and slippage = 1.648 Å], forming a three-dimensional structure.
PMCID: PMC4350750  PMID: 25844232
crystal structure; poly-functional pyridines; acetamide; disorder; hydrogen bonding
14.  Crystal structure of 2-[4-(4-chloro­phen­yl)-1-(4-meth­oxy­phen­yl)-2-oxoazetidin-3-yl]benzo[de]iso­quinoline-1,3-dione dimethyl sulfoxide monosolvate 
In the title solvated compound, C28H19N2O4·C2H6OS, the central β-lactam ring is almost planar (r.m.s. deviation = 0.002 Å). It makes dihedral angles of 1.92 (11), 83.23 (12) and 74.90 (10)° with the meth­oxy- and chloro­phenyl rings and the ring plane of the 1H-benzo[de]iso­quinoline-1,3(2H)-dione group [maximum deviation = 0.089 (1)], respectively. An intra­molecular C—H⋯O hydrogen bond closes an S(6) ring and helps to establish the near coplanarity of the β-lactam and meth­oxy­benzene rings. In the crystal, the components are linked by C—H⋯O hydrogen bonds, C—H⋯π inter­actions and aromatic π–π stacking inter­actions [centroid-to-centroid distances = 3.6166 (10) and 3.7159 (10) Å], resulting in a three-dimensional network, The dimethyl sulfoxide solvent mol­ecule is disordered over two sets of sites in a 0.847 (2):0.153 (2) ratio.
PMCID: PMC4384601  PMID: 25878867
crystal structure; β-lactam ring; 1H-benzo[de]iso­quinoline-1,3(2H)-dione group; disorder; azetidin-2-ones
15.  Crystal structure of 4-[(E)-(4-nitro­benzyl­idene)amino]­phenol 
The asymmetric unit of the title compound, C13H10N2O3, contains four independent mol­ecules (I, II, III and IV). Mol­ecule IV shows whole-mol­ecule disorder over two sets of adjacent sites in a 0.669 (10):0.331 (10) ratio. The dihedral angles between the aromatic rings are 32.30 (13)° in mol­ecule I, 2.24 (14)° in II, 41.61 (13)° in III, 5.0 (5)° in IV (major component) and 10.2 (3)° in IV (minor component). In the crystal, mol­ecules are linked into layers lying parallel to (024) by C—H⋯O and O—H⋯O inter­actions. The layers inter­act by C—H⋯π and weak aromatic π–π stacking inter­actions [centroid–centroid distances = 3.8476 (16), 3.725 (3) and 3.733 (5) Å].
PMCID: PMC4384620  PMID: 25878858
crystal structure; whole-mol­ecule disorder; nitro­aromatic compounds; hydrogen bonding; C—H⋯π inter­actions; π–π stacking inter­actions
16.  Crystal structure of 1-(2-amino­phen­yl)-3-phenyl­urea 
In the title compound, C13H13N3O, the phenyl ring makes a dihedral angle of 47.0 (1)° with the mean plane of the –NC(=O)N– unit, while the dihedral angle between the latter mean plane and the amino­phenyl ring is 84.43 (7)°. In the crystal, mol­ecules are linked via N—H⋯O hydrogen bonds involving the central –NHC(=O)NH– units, forming chains running parallel to the b axis. These chains associate with one another via N—H⋯O and N—H⋯N hydrogen bonds, from the pendant amino groups to the –NHC(=O)NH– units of adjacent mol­ecules, forming columns propagating along [010]. The structure was refined as a two-component twin with a 0.933 (3):0.067 (3) domain ratio.
PMCID: PMC4384537  PMID: 25878886
crystal structure; urea derivatives; N—H⋯N hydrogen bonds; N—H⋯O hydrogen bonds; twinned structure
17.  Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetra­aza­tetra­cyclo­[,7.011,15]hexa­deca-1(16),2,4,6,9,11(15),12-heptaen-8-yl­idene]hydroxyl­amine 1,4-dioxane hemisolvate 
In the title solvate, C19H13N5O·0.5C4H8O2, the main mol­ecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066 Å). The hydroxyl­amine group is disordered over two orientations in a 0.761 (4):0.239 (4) ratio. The complete dioxane solvent mol­ecule is generated by a crystallographic inversion centre. In the crystal, both disorder components of the hydroxyl­amine group form O—H⋯N hydrogen bonds to the same N-atom acceptor, thereby generating [010] chains. The chains encompass [010] channels occupied by the solvent mol­ecules. Aromatic π–π stacking is also observed [shortest centroid–centroid separation = 3.3394 (19) Å].
PMCID: PMC4384549  PMID: 25878879
crystal strcuture; pyrazino­pyrazoles; oximes; hydrogen bonding; π–π stacking
18.  Crystal structure of ethyl 2-(2-{(1E)-[(E)-2-(2-hy­droxy­benzyl­idene)hydrazin-1-yl­idene]meth­yl}phen­oxy)acetate 
In the title compound, C18H18N2O4, the planes of the benzene rings are twisted with respect to each other at 27.25 (7)°. The mol­ecule displays an extended conformation with an intra­molecular O—H⋯N hydrogen bond. In the crystal, weak C—H⋯O inter­actions link the mol­ecules, forming supra­molecular chains running along the b-axis direction.
PMCID: PMC4384580  PMID: 25878876
crystal structure; Schiff base ligand; hydrogen bonding
19.  Crystal structure of 4-[1-(2-hy­droxy­prop­yl)-4,5-diphenyl-1H-imidazol-2-yl]benzoic acid 
In the title compound, C25H22N2O3, the central imidazole ring makes dihedral angles of 48.43 (10), 20.23 (10) and 75.38 (11)° with the benzene ring and the two phenyl rings, respectively. The phenyl ring adjacent to the N-bonded 2-hy­droxy­propyl group shows the greatest twist, presumably to minimize steric inter­actions. In the crystal, mol­ecules are linked by O—H⋯N, O—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C—H⋯π inter­actions are also observed.
PMCID: PMC4384621  PMID: 25878880
crystal structure; 4-[1-(2-hy­droxy­prop­yl)-4,5-diphenyl-1H-imidazol-2-yl]benzoic acid; imidazole ring; amino alcohol
20.  Crystal structure of 1-(4-meth­oxy­phen­yl)-4-(4-nitro­phen­yl)-3-phen­oxy­azetidin-2-one 
In the title compound, C22H18N2O5, the central β-lactam ring (r.m.s. deviation = 0.002 Å) makes dihedral angles of 64.21 (14), 82.35 (12) and 20.66 (13)° with the phenyl ring and the nitro- and meth­oxy­benzene rings, respectively. The mol­ecular structure is stabilized by an intra­molecular C—H⋯O hydrogen bond. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, forming slabs lying parallel to (111). The slabs are linked via C—H⋯π inter­actions, forming a three-dimensional network.
PMCID: PMC4331848  PMID: 25705479
crystal structure; phen­oxy­azetidin-2-one; β-lactam ring; four-membered monocyclic aza-heterocycles; anti­biotics; C—H⋯O hydrogen bonds; C—H⋯π inter­actions
21.  Crystal structure of 1,3-bis­(4-methyl­benz­yl)-1H-1,3-benzimidazol-3-ium bromide monohydrate 
In the title hydrated symetrically substituted 1,3-bis­(4-methyl­benz­yl)benzimidazolium salt, C23H23N2 +·Br−·H2O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å) and the pendant benzene rings are 73.18 (16) and 77.52 (16)°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water mol­ecule by a short C—H⋯O hydrogen bond and the water mol­ecule forms O—H⋯Br hydrogen bonds. Together, these inter­actions lead to [010] chains. The packing is consolidated by C—H⋯Br hydrogen bonds and aromatic π–π stacking inter­actions [centroid–centroid distances = 3.5401 (17) and 3.8815 (18) Å], generating a three-dimensional network.
PMCID: PMC4331869  PMID: 25705478
crystal structure; 1,3-bis­(4-methyl­benz­yl)-1H-3,1-benzimidazol-3-ium bromide monohydrate; benzimidazolium salts; N-heterocyclic carbenes; hydrogen bonds; aromatic π–π stacking inter­actions
22.  Crystal structure of N-(propan-2-yl­carbamo­thio­yl)benzamide 
In the crystal structure of the title compound, C11H14N2OS, the six atoms of the central C2N2OS residue are coplanar (r.m.s. deviation = 0.002 Å), which facilitates the formation of an intra­molecular N—H⋯O hydrogen bond, which closes an S(6) loop. The terminal phenyl ring is inclined with respect to the central plane [dihedral angle = 42.10 (6)°]. The most prominent feature of the crystal packing is the formation of {⋯HNCS}2 synthons resulting in centrosymmetric dimers.
PMCID: PMC4331893  PMID: 25705507
crystal structure; thio­urea; conformation; hydrogen bonding
23.  Crystal structure of ethyl 2-[2-((1E)-{(1E)-2-[2-(2-eth­oxy-2-oxoeth­oxy)benzyl­idene]hydrazin-1-yl­idene}meth­yl)phen­oxy]acetate 
The complete mol­ecule of the title compound, C22H24N2O6, is generated by crystallographic inversion symmetry and is approximately planar (r.m.s. deviation of the non-H atoms = 0.134 Å). The packing consists of inter-digitated sheets inclined at 25.9 (4)° to one another and linked by short C—H⋯O hydrogen bonds.
PMCID: PMC4331898  PMID: 25705481
crystal structure; azomethenes; bis-phen­oxy carboxyl­ate
24.  Crystal structure of 3-(4-chloro­phen­oxy)-4-(2-nitro­phen­yl)azetidin-2-one with an unknown solvate 
In the title compound, C15H11ClN2O4, the central β-lactam ring is approximately planar [maximum deviation = 0.044 (2) Å for the N atom from the mean plane] and subtends dihedral angles of 61.17 (11) and 40.21 (12) °, respectively, with the nitro and chloro­benzene rings. Both substituents lie to the same side of the β-lactam core. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into C(4) chains propagating in [010]. The chains are cross-linked by C—H⋯O and weak C—H⋯π inter­actions, generating a three-dimensional network. The solvent mol­ecules were found to be highly disordered and their contribution to the scattering was removed with the SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155], which indicated a solvent cavity of volume 318 Å3 containing approximately 114 electrons. These solvent mol­ecules are not considered in the given chemical formula and other crystal data.
PMCID: PMC4331907  PMID: 25705514
crystal structure; β-lactam ring; C(4) chain; hydrogen bonding; N-unsubstituted 2-azetidinone; hydrogen bonds; C—H⋯π inter­actions
25.  Crystal structure of (E)-N-(3,4-di­meth­oxy­benzyl­idene)morpholin-4-amine. Corrigendum 
Corrigendum to Acta Cryst. (2014), E70, o935.
The list of authors in the paper by Çelikesir et al. [Acta Cryst. (2014), E70, o935] is corrected.
PMCID: PMC4331922  PMID: 25715000

Results 1-25 (342)