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1.  Bis{4-[(4H-1,2,4-triazol-4-yl)iminomethyl]pyridinium} diaquapentanitratocerate(III) 
The asymmetric unit of the title compound, (C8H8N5)2[Ce(NO3)5(H2O)2], contains one independent protonated 4-pyridyl­methyl­eneamino-1,2,4-triazole cation and half of a centrosymmetric [Ce(NO3)5(H2O)2]2− anion. The Ce atom coordinated by five NO3 − anions and two water mol­ecules, exhibiting a distorted 10-coordination. In the crystal structure, inter­molecular O—H⋯N and N—H⋯O hydrogen bonds result in the formation of a supramolecular structure.
PMCID: PMC2968024  PMID: 21581488
2.  Potassium trifluoro­[(Z)-3-(oxan-2-yl­oxy)prop-1-en-1-yl]borate monohydrate 
The title compound, K+·C8H13BF3O2 −·H2O, which was obtained from the reaction of a modified form of Z-vinylic telluride via a transmetalation reaction with n-BuLi, crystallizes as K+ and C8H13BF3O2 − ions along with a water mol­ecule. The K+ cation is surrounded by four anions, making close contacts with six F atoms at 2.659 (3)–2.906 (3) Å and with two O atoms at 2.806 (3) and 2.921 (3) Å in a distorted bicapped trigonal-prismatic geometry.
PMCID: PMC2968100  PMID: 21581647
3.  2-(5-Bromo-2-hydroxy­phen­yl)-1,2-dihydro­quinazolin-4(3H)-one 
The asymmetric unit of the title compound, C14H11BrN2O2, contains two independent mol­ecules connected into a dimer by inter­molecular N—H⋯O hydrogen bonds involving the amine and carbonyl groups. The dimers are further connected by O—H⋯O hydrogen bonds, forming chains running parallel to the a axis, which are stabilized through π–π stacking inter­actions, with a centroid–centroid distance of 3.679 (8) Å. The dihedral angle between the two aromatic rings is 89.2 (4)°.
PMCID: PMC2968101  PMID: 21581648
4.  2,2′-Dihydroxy-3,3′-[(1E,1′E)-hydrazine-1,2-diylidenedimethylidyne]dibenzoic acid N,N-dimethylformamide disolvate 
The title compound, C16H12N2O6·2C3H7NO, lies across a crystallographic inversion centre which is situated at the midpoint of the central N—N bond. The substitution at the C=N bond adopts a trans configuration and it is essentially coplanar with the benzene ring [N—C—C—C torsion angles = −173.9 (4) and 6.4 (6)°]. All torsion angles involving non-H atoms are close to 180°. Intra­molecular O—H⋯O and weak C—H⋯O hydrogen bonds form S(6) and S(5) ring motifs, respectively, while inter­molecular O—H⋯O and weak C—H⋯O hydrogen bonds connect the Schiff base mol­ecule to solvent dimethyl­formamide mol­ecules.
PMCID: PMC2968102  PMID: 21581649
5.  Dehydro­brachylaenolide: an eudesmane-type sesquiterpene lactone 
The three-ring eudesmanolide, C15H16O3, is a natural product isolated from Dicoma anomala Sond. (Asteraceae). The compound contains an endo–exo cross conjugated methyl­enecyclo­hexenone ring with an envelope conformation trans-fused with cyclo­hexane and trans-annelated with an α-methyl­ene γ-lactone. The absolute structure was assigned by optical rotation measurements compared to those from the synthetic compound with known stereochemistry. The crystal packing is consolidated by C—H⋯O interactions.
PMCID: PMC2968103  PMID: 21581650
6.  (S)-1-[3,5-Bis­(trifluoro­meth­yl)phen­yl]-N-methylethyl­amine–(R)-2-hydroxy­butane­dioic acid (1/1) 
In the title compound, C11H11F6N·C4H6O5, a key inter­mediate in the synthesis of the NK1 receptor antagonist of casopitant, the F atoms of the trifluoro­methyl groups are disordered over two sites with equal occupancies. In the crystal, the components are linked by bifurcated N—H⋯(O,O) hydrogen bonds.
PMCID: PMC2968104  PMID: 21581651
7.  (E,E)-Methyl 2-[(3-nitrobenzylidene)­aminomethyl]-3-phenylpropenoate 
The mol­ecule of the title compound, C18H16N2O4, adopts a T-shaped conformation with E stereochemistry for the imine double bond. The (3-nitro­benzyl­idene)amino fragment is almost planar, the mean planes of phenyl ring and nitro group forming a dihedral angle of 8.9 (3)°. In the 3-phenyl­acryloyl unit, the acrylic ester fragment is also almost planar, with the phenyl ring twisted by 41.44 (7)°. In the crystal, the mol­ecules are linked by C—H⋯O hydrogen-bond inter­actions into chains running parallel to [01].
PMCID: PMC2968105  PMID: 21581652
8.  4,4,5,5-Tetramethyl-2-(4-pyridinio)imidazoline-1-oxyl-3-oxide chloride 
The title compound C12H17N3O2 +·Cl− consists of a discrete [NITpPyH]+ cation [NITpPy = 2-(4′-pyrid­yl)-4,4,5,5-tetra­methyl­imidazoline-1-oxyl-3-oxide] and a chloride anion. The NITpPy mol­ecule is protonated at the N atom of the pyridyl ring. The anions and cations are connected via N—H⋯Cl hydrogen bonds.
PMCID: PMC2968106  PMID: 21581655
9.  2-Fluoro-N-o-tolyl­benzamide 
In the title compound, C14H12FNO, the ortho-F atom and corresponding H atom on the fluoro­benzene ring are disordered over two positions with occupancies of 0.856 (4) and 0.144 (4). The amide unit is planar with a maximum deviation of 0.0057 (16) Å and the amide plane makes dihedral angles of 38.27 (11)° with the fluoro­benzene ring plane and 37.53 (10)° with the tolyl ring. The two benzene rings are inclined at an angle of 4.17 (15)°. In the crystal structure, chains form along b through N—H⋯O hydrogen bonds augmented by C—H⋯π inter­actions. Additional inter­molecular C—H⋯O and C—H⋯F hydrogen bonds further stabilize the structure, forming layers in the ac plane.
PMCID: PMC2968107  PMID: 21581656
10.  (1R,4S,8R,9R,12S,13S,14R,16S,17R,19R)-17-[(Ethyl­sulfan­yl)meth­yl]-9,14-di­hydroxy-7,7-dimethyl-2,18-dioxo-3,10-dioxapenta­cyclo[,13.04,12.08,12]nona­decan-19-yl acetate acetone solvate 
The title compound, C24H32O8S·C3H6O, features three six-membered and two five-membered rings. The six-membered rings adopt chair, boat and slightly distorted boat conformations whereas one five-membered ring adopts an approximate envelope conformation and the other a twist conformation. Disorder was modelled for the ethyl­thio group with the ethyl-C atoms resolved over three positions with occupancies of 0.58 (4), 0.23 (4) and 0.19 (3). In the crystal, an O—H⋯O hydrogen bond links the molecules into chains.
PMCID: PMC2968108  PMID: 21581657
11.  3,3′-Dibromo-4,4′-[(1R,2R)-cyclohexane-1,2-diyldiimino]dipent-3-en-2-one 
The asymmetric unit of the title compound, C16H24Br2N2O2, contains two independent mol­ecules, each which has two intra­molecular N—H⋯O hydrogen bonds linking the amine N atoms to the enolic O atoms of the same acacH-imine unit. In the crystal, the mol­ecules are lined up by inter­molecular weak C—H⋯O hydrogen bonds, forming two vertical each other two-dimensional chains along the a axis and b axis of the unit cell, respectively.
PMCID: PMC2968109  PMID: 21581658
12.  2′-Fluoro-3′,5′-dimethoxy­acetanilide 
Mol­ecules of the title compound, C10H12FNO3, are nearly planar considering all non-H atoms with a mean deviation of 0.0288 Å. Mol­ecules are linked through inter­molecular N—H⋯O and N—H⋯F hydrogen bonds.
PMCID: PMC2968110  PMID: 21581659
13.  3-[(3-Hydroxypropyl)amino]-1-phenyl­but-2-en-1-one 
The title compound, C13H17NO2, has an intra­molecular N—H⋯O hydrogen bond, forming a planar six-membered ring with a mean deviation of 0.015 (5) Å from the plane. This plane makes a dihedral angle of 7.19 (8)° with the adjacent phenyl ring. Through an inter­molecular O—H⋯O hydrogen bond, the mol­ecules with their 21 screw and b-translation equivalents form a helical chain running parallel to the b axis.
PMCID: PMC2968111  PMID: 21581660
14.  2-(Trimethyl­siloxy)adamantane-2-carbonitrile 
In the crystal structure of the title compound, C14H23NOSi, cyclic dimeric units are established by two very weak hydrogen bonds of the type C—H⋯N with an H⋯N distance which is only slightly shorter than the sum of the van der Waals radii of 2.75 Å. The graph-set descriptor on the unitary level is R 2 2(14) for the cyclic dimer.
PMCID: PMC2968112  PMID: 21581661
15.  1-(4-tert-Butyl­benz­yl)-3-(3,4,5-tri­methoxy­benz­yl)benzimidazolium bromide monohydrate 
A novel N-heterocyclic carbene derivative, C28H33N2O3 +·Br−·H2O, was synthesized and characterized by elemental analysis, 1H and 13C-NMR and IR spectroscopy and a single-crystal X-ray diffraction study. Ions of the title compound are linked by π⋯π stacking inter­actions (face–face separation 3.441 Å) and C—H⋯Br and O—H⋯Br inter­actions. Intra- and intermolecular C—H⋯O inter­actions are also present. The C—N bond lengths for the compound [1.329 (3), 1.325 (3), 1.389 (3) and 1.391 (3) Å] are all shorter than the average single C—N bond length of 1.48 Å, thus showing varying degrees of double-bond character.
PMCID: PMC2968113  PMID: 21581662
16.  3-(3-Nitro­benzyl­idene)pentane-2,4-dione 
In the title mol­ecule, C12H11NO4, the two acetyl C—C=O planes are inclined to the benzene ring at angles of 18.03 (8) and 80.75 (7)°. In the crystal, adjacent mol­ecules are linked into centrosymmetric dimers by pairs of C—H⋯O inter­actions.
PMCID: PMC2968114  PMID: 21581663
17.  (1S*,2S*)-1,2-Di-tert-butyl­glycol 
In the crystal structure of the title compound, C10H22O2, co-operative chains of O—H⋯O hydrogen bonds are established by intra- as well as inter­molecular inter­actions. These hydrogen bonds connect the mol­ecules into infinite strands along [100], with a binary level graph-set descriptor C 2 2(4). Excluding the H atoms on the hydr­oxy groups, the mol­ecule shows non-crystallographic C 2 symmetry.
PMCID: PMC2968115  PMID: 21581664
18.  Notes for authors 2009 
Notes for authors.
PMCID: PMC3009433
Notes for authors
19.  Redetermination of the cubic struvite analogue Cs[Mg(OH2)6](AsO4) 
In contrast to the previous refinement from photographic data [Ferrari et al. (1955 ▶). Gazz. Chim. Ital. 84, 169–174], the present redetermination of the title compound, caesium hexa­aqua­magnesium arsenate(V), revealed the Cs atom to be on Wyckoff position 4d instead of Wyckoff position 4b of space group F 3m. The structure can be derived from the halite structure. The centres of the complex [Mg(OH2)6] octa­hedra and the AsO4 tetra­hedra (both with 3m symmetry) are on the respective Na and Cl positions. The building units are connected to each other by O—H⋯O hydrogen bonds. The Cs+ cations (3m symmetry) are located in the voids of this arrangement and exhibit a regular cubocta­hedral 12-coordination to the O atoms of the water mol­ecules. The O atom bonded to As has 2mm site symmetry (Wyckoff position 24f) and the water-mol­ecule O atom has m site symmetry (Wyckoff position 48h).
PMCID: PMC2967843  PMID: 21581464
20.  Ammonium iron(III) phosphate(V) fluoride, (NH4)0.5[(NH4)0.375K0.125]FePO4F, with ammonium partially substituted by potassium 
The title compound, ammonium potassium iron(III) phosphate fluoride, (NH4)0.875K0.125FePO4F, is built from zigzag chains ∞ 1{[FeO4F2]7−}, with Fe3+ in a distorted octahedral coordination, extending along both the [011] and [01] directions. These chains are made up of alternating trans-[FeO4F2] and cis-[FeO4F2] octa­hedra via shared F-atom corners, and are linked by PO4 tetra­hedra, resulting in an open-framework structure with channels along the [010] and [100] directions. There are two crystallographically independent ammonium sites: one in the [010] channels and the other, partially substituted by K+ ions, in the [100] channels. The ammonium in the [010] channels is fixed to the framework via eight hydrogen bonds (six N—H⋯O and two N—H⋯F).
PMCID: PMC2967845  PMID: 21581466
21.  Bromido[1-(η6-4-tert-butyl­benz­yl)-3-(2,4,6-trimethyl­benz­yl)benzimidazol-2-yl­idene]chloridoruthenium(II) 
A new ruthenium complex, [RuBrCl(C28H32N2)], has been synthesized and characterized by elemental analysis, 1H NMR, 13C NMR, IR-spectroscopy and a single-crystal X-ray diffraction study. The Ru atom in this complex is best described as having a considerably distorted octa­hedral coordination environment with the arene occupying three coordination sites. Two further coordination sites are occupied by chloride and bromide ligands, while the sixth site is occupied by the carbene. The carbene portion of the ligand is a benzimidazole ring. This ring is connected to the C6H4C(CH3)3 arene by a CH2 bridge. This leads to a system with very little apparent strain. The two halogen atoms are disordered between Br and Cl. Two partial Cl atoms share the same sites as two partial Br atoms so that the title compound effectively has one Cl and one Br atom. C—H⋯X (X = Cl, Br) hydrogen bonds help to stabilize the crystal structure.
PMCID: PMC2967929  PMID: 21581560
22.  μ-Oxido-bis­[(2-chloro­nicotinato-κO)triphenyl­anti­mony(V)] 
A new dinuclear triphenyl­anti­mony(V) derivative with an oxide bridge, [Sb2(C6H5)6(C6H3ClNO2)2O], has been synthesized. Each Sb atom is five-coordianted by three C atoms and two O atoms in a distorted trigonal-bipyramidal geometry. Metal centers are bridged by a μ2-oxide functionality, and phenyl substituents on Sb atoms are in an staggered arrangement. The Sb—O—Sb bridge displays a bent geometry with an angle of 165.1 (4)°. Mol­ecules inter­act in the crystal through weak C—H⋯O and C—H⋯N inter­molecular hydrogen bonds.
PMCID: PMC2967930  PMID: 21581561
23.  {μ-N,N′-Bis[1-(2-pyridyl)ethylidene]benzene-1,2-diamine}di-μ-chlorido-bis[diaquanickel(II)] dichloride ethanol disolvate 
In the title compound, [Ni2Cl2(C20H18N4)(H2O)4]Cl2·2C2H6O, the coordination environment of each Ni2+ ion is distorted octa­hedral formed by two N atoms from the Schiff base ligand, two O atoms from water mol­ecules and two chloride anions acting as μ2 bridges between the metal ions. The coordinated water mol­ecules are linked to the uncoordinated ethanol mol­ecules and chloride anions by O—H⋯O and O—H⋯Cl hydrogen bonds, although the assignment of some of these is tentative. A weak inter­molecular O—H⋯N inter­action within the ligand is also observed.
PMCID: PMC2968006  PMID: 21581468
24.  Poly[(μ6-naphthalene-1,4-dicarboxyl­ato-κ6 O 1:O 1′:O 1′:O 4:O 4′:O 4′)iron(II)] 
In the title compound, [Fe(C12H6O4)]n, the FeII atom is coordinated by six O atoms from six symmetrically equivalent naphthalene-1,4-dicarboxyl­ate ligands in a strongly distorted octa­hedral geometry. These octa­hedra are connected via common edges into chains that elongate along the a axis, with Fe⋯Fe distances of 2.9712 (4) and 2.9724 (4) Å. The chains are linked via the naphthalene-1,4-dicarboxyl­ate ligands into a three-dimensional coordination network.
PMCID: PMC2968007  PMID: 21581469
25.  The first oxazoline adduct of Zn(acac)2: bis­(acetyl­acetonato-κ2 O,O′)(2-phenyl-2-oxazoline-κN)zinc(II) 
The title material, [Zn(C5H7O2)2(C9H9NO)], was synthesized by the treatment of bis­(acetyl­acetonato)zinc(II) monohydrate with 2-phenyl-2-oxazoline. The Zn atom is coordinated by two chelating acetyl­acetonate groups and one oxazoline ligand in the apical position of a slightly distorted square-pyramidal metal–ligand geometry.
PMCID: PMC2968008  PMID: 21581470

Results 1-25 (3303)