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1.  Crystal structure of 4-{[(cyano­imino)(methyl­sulfanyl)meth­yl]amino}-1,5-dimethyl-2-phenyl-2,3-di­hydro-1H-pyrazol-3-one 
In the title compound, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is planar, but both its N atoms are significantly pyramidalized.
In the title compound, C14H15N5OS, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is almost planar (r.m.s. deviation = 0.025 Å), but both its N atoms are significantly pyramidalized. A classical hydrogen bond from the N—H group to the cyanide N atom forms inversion-symmetric dimers, which are further linked by C—H⋯O inter­actions.
PMCID: PMC4331913
crystal structure; pyrazole; thio­carbamate; hydrogen bond
2.  A second polymorph of (Z)-3-amino-4-(2-phenyl­hydrazinyl­idene)-1H-pyrazol-5(4H)-one 
The mol­ecule of the title compound, C9H9N5O, is approximately planar (the r.m.s. deviation of all non-H atoms is 0.08 Å). The amine substituent is pyramidal at the N atom. An intra­molecular N—Hhydrazine⋯O=C hydrogen bond is present. In the crystal, mol­ecules are connected via N—H⋯N and N—H⋯O hydrogen bonds, forming infinite layers parallel to (010). This polymorph is triclinic, space group P-1, whereas the previously reported form was monoclinic, space group P21/c [Elgemeie et al. (2013 ▶). Acta Cryst. E69, o187], with stepped layers and a significantly lower density.
PMCID: PMC3998306  PMID: 24764867
3.  (E)-3-Amino-4-(2-phenyl­hydrazinyl­idene)-1H-pyrazol-5(4H)-one. Corrigendum 
Corrigendum to Acta Cryst. (2013), E69, o187.
The title in the paper by Elgemeie et al. [Acta Cryst. (2013), E69, o187] is corrected.
PMCID: PMC3914031
4.  Di-μ-oxido-bis­[bis­(diiso­propyl­aceta­midinato)-κN;κ2 N,N′-germanium(IV)] 
The title compound, [Ge2(C8H17N2)4O2], crystallizes with imposed twofold symmetry, which allows the monodentate amidinate ligands to be arranged in a cisoid fashion. The independent Ge—O distances within the central Ge2O2 ring, which is essentially planar (r.m.s. deviation = 0.039 Å), are 1.7797 (8) and 1.8568 (8) Å. The germanium centres adopt a distorted trigonal–bipyramidal geometry, being coordinated by the two O atoms and by one bidentate and one monodentate amidinate ligand (three N atoms). One N-isopropyl group is disordered over two positions; these are mutually exclusive because of ‘collisions’ between symmetry-equivalent methyl groups and thus each has 0.5 occupancy.
PMCID: PMC3885011  PMID: 24454186
5.  Ethyl 5-amino-1-[(4-methyl­phen­yl)sulfon­yl]-1H-pyrazole-4-carboxyl­ate 
In the title mol­ecule, C13H15N3O4S, the benzene and pyrazole rings are inclined to each other at 77.48 (3)°. Two amino H atoms are involved in bifurcated hydrogen bonds, viz. intra­molecular N—H⋯O and inter­molecular N—H⋯O(N). The inter­molecular hydrogen bonds link the mol­ecules related by translation in [100] into chains. A short distance of 3.680 (3) Å between the centroids of benzene and pyrazole rings from neighbouring mol­ecules shows the presence of π–π inter­actions, which link the hydrogen-bonded chains into layers parallel to the ab plane.
PMCID: PMC3884399  PMID: 24427020
6.  (E)-3-Amino-4-(2-phenyl­hydrazinyl­idene)-1H-pyrazol-5(4H)-one 
The mol­ecule of the title compound, C9H9N5O, is essentially planar (r.m.s. deviation of all atoms = 0.02 Å) except for the NH2 H atoms. An intra­molecular hydrazinyl­idene–carbonyl N—H⋯O=C hydrogen bond is present. In the crystal, mol­ecules are connected via N—H⋯N/O hydrogen bonds, forming thick layers parallel to (100).
PMCID: PMC3569249  PMID: 23424472
7.  4-Eth­oxy­benzohydrazide 
The title compound, C9H12N2O2, is approximately planar (r.m.s. deviation = 0.13 Å for all non-H atoms). The carbonyl O atom is involved as acceptor in three different hydrogen-bond inter­actions. One N—H⋯O and the C—H⋯O(carbonyl) contact together with a weak C—H⋯O(eth­oxy) interaction link the mol­ecules into sheets parallel to (102). These are further linked into a three-dimensional network via the remaining C—H⋯O(carbon­yl) hydrogen bond and a C(methyl­ene)—H⋯π inter­action
PMCID: PMC3470326  PMID: 23125739
8.  (S)-N-[1-(5-Benzyl­sulfan­yl-1,3,4-oxa­diazol-2-yl)-2-phenyl­eth­yl]-4-methyl­benzene­sulfonamide 
The title compound, C24H23N3O3S2, crystallizes with two independent mol­ecules in the asymmetric unit. They differ essentially in the orientation of the tolyl rings, between which there is π–π stacking (centroid–centroid distance = 3.01 Å). The absolute configuration was confirmed by the determination of the Flack parameter [x = 0.008 (9)]. In the crystal, mol­ecules are connected by two classical N—H⋯N hydrogen bonds and two weak but very short C—H⋯Osulfon­yl inter­actions, forming layers lying parallel to the bc plane.
PMCID: PMC3247610  PMID: 22219915
9.  (S)-N-{1-[5-(4-Chloro­benzyl­sulfanyl)-1,3,4-oxadiazol-2-yl]eth­yl}-4-methyl­benzene­sulfonamide 
The title compound, C18H18ClN3O3S2, adopts by folding the form of a distorted disc. Inter­planar angles are 29.51 (7) and 63.43 (7)° from the five-membered ring to the aromatic systems and 34.80 (6)° between these two latter rings. The absolute configuration was confirmed by determination of the Flack parameter. In the crystal, the mol­ecules are linked by four hydrogen bonds, one classical (N—H⋯N) and three ‘weak’ (C—H⋯O), forming layers parallel to the ac plane; these are in turn linked in the third dimension by Cl⋯N [3.1689 (16) Å] and Cl⋯O [3.3148 (13) Å] contacts to the heterocyclic ring.
PMCID: PMC3201458  PMID: 22064948
10.  The ansa-zirconocene [bis­(η5-cyclo­penta­dien­yl)phenyl­phosphine]­dichloridozirconium(IV) 
In the title compound, [Zr(C16H13P)Cl2], the geometry at the metal atom is distorted tetra­hedral; the Cl—Zr—Cl angle is 101.490 (16)° and the cyclo­penta­dienyl (Cp) centroids subtend an angle of 122.63 (3)° at the Zr atom. The P atom lies 0.474 (3) and 0.496 (3) Å out of the planes of the Cp rings. The C—P—C angle of 91.42 (7)° reflects the pincer effect of the two Cp rings. Three C—H⋯Cl, one C—H⋯P, one C—H⋯π and one Cl⋯P inter­action link the mol­ecules to form thick layers parallel to the bc plane.
PMCID: PMC2855579  PMID: 20203402
11.  mer-[3-Phenyl-5-(2-pyridyl-κN)-1,2,4-triazol-1-ido-κN 1]bis­(2-quinolylphenyl-κ2 C 1,N)iridium(III) deuterochloro­form disolvate 
In the title compound, [Ir(C13H9N4)(C15H10N)2]·2CDCl3, the coordination at iridium is octa­hedral, but with narrow ligand bite angles ranging from 74.85 (8) to 83.99 (8)°. The bond lengths at iridium show the expected trans influence, with Ir—N trans to C being appreciably longer than trans to N. The chelate rings are mutually perpendicular to a reasonable approximation [interplanar angles ranging from 77.79 (6) to 83.93 (7)°]. All ligands are approximately planar; the maximum inter­planar angles within ligands are ca 12°. One CDCl3 solvent molecule is severly disordered and was excluded from the refinement.
PMCID: PMC3009293  PMID: 21588839
12.  mer-Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ2 C 1,N][3-phenyl-5-(2-pyridyl)-1,2,4-triazol-1-ido-κ2 N 1,N 5]iridium(III) deuterochloro­form 3.5-solvate 
In the title compound, [Ir(C13H9N4)(C13H8NS)2]·3.5CDCl3, the coordination at iridium is octa­hedral, but with narrow ligand bite angles. The bond lengths at iridium show the expected trans influence, with the Ir—N bonds trans to C being appreciably longer than those trans to N. The chelate rings are mutually perpendicular, the inter­planar angles between them all lying within 6° of 90°. All ligands are approximately planar; the maximum inter­planar angles within ligands are ca 10°. The three ordered deuterochloro­form mol­ecules are all involved in C⋯D—A contacts that can be inter­preted as hydrogen bonds of various types. The fourth deuterochloroform is disordered over an inversion centre.
PMCID: PMC3007894  PMID: 21588505
13.  2,3,6,7-Tetra­kis(bromo­meth­yl)naphthalene 
The title compound, C14H12Br4, crystallizes with imposed inversion symmetry. In the crystal, the mol­ecules pack in layers parallel to (10). The layers involve two Br⋯Br and one H⋯Br contact. Between the layers, one contact each of types Br⋯Br, H⋯Br and Br⋯π is observed.
PMCID: PMC3007070  PMID: 21588045
14.  trans-Tetra­aqua­bis{(E)-2-cyano-1-[(ethoxy­carbon­yl)methyl­sulfan­yl]-2-(1-naphthyl­amino­carbon­yl)ethene-1-thiol­ato}calcium(II) diethyl ether disolvate 
In the title compound, [Ca(C18H15N2O3S2)(H2O)4]·2C4H10O, the Ca atom, which lies on an inversion centre, is coordinated octa­hedrally by four water mol­ecules and two anions of the ketene dithio­acetal, the donor atoms of which are the amidic carbonyl O atoms. The central backbone of the ligands (excluding the naphthalene and oxoethyl groups) is essentially planar (r.m.s. deviation 0.035 Å). Intra­molecular hydrogen bonds are observed from the NH group to the formally ‘thiol­ate’ S atom and from one coordinated water to the nitrile group and to the ether O atom. Inter­molecular hydrogen bonds from the second independent water mol­ecule to the thiol­ate S atom and the side-chain oxo group connect the mol­ecules in chains parallel to the a axis.
PMCID: PMC2979207  PMID: 21579039
15.  2-(2-Fluoro­biphenyl-4-yl)-N′-(propan-2-yl­idene)propanohydrazide 
In the title compound, C18H19FN2O, the hydrazide side chain is approximately perpendicular to the central ring [dihedral angle = 76.80 (5)°]. The F atom is disordered over two positions with occupancies of 0.818 (2) and 0.182 (2). The packing consists of chains of mol­ecules parallel to the a axis, connected by a bifurcated N—H⋯(O,N) hydrogen bond and a weak Cphen­yl—H⋯O hydrogen bond. The packing is extended to a layer structure parallel to the ab plane by a weak Cphen­yl—H⋯F hydrogen bond.
PMCID: PMC2983908  PMID: 21580681
16.  mer-Bis[3,5-difluoro-2-(2-pyrid­yl)phenyl-κ2 C 1,N]{5-(2-pyridyl-κN)-3-[3-(4-vinyl­benz­yloxy)phen­yl]-1,2,4-triazol-1-ido}iridium(III) methanol solvate 
In the title compound, [Ir(C11H6F2N)2(C22H17N4O)]·CH3OH, the coordination at iridium is essentially octa­hedral, but with distortions associated with the bite angles of the ligands [76.25 (9)–80.71 (12)°] and the differing trans influences of C and N ligands [Ir—N = 2.04 Å (average) trans to N but 2.14 Å trans to C]. All three bidentate ligands have coordinating ring systems that are almost coplanar [inter­planar angles = 1.7 (1)–3.8 (2)°]. The vinyl­benzyl group is disordered over two positions with occupations of 0.653 (4) and 0.347 (4). The methanol solvent mol­ecule is involved in a classical O—H⋯N hydrogen bond to a triazole N atom.
PMCID: PMC2980050  PMID: 21579961
17.  3-(3-Bromo­benz­yl)isoquinolin-1(2H)-one 
In the title compound, C16H12BrNO, the ring systems subtend an inter­planar dihedral angle of 75.95 (3)°. In the crystal packing, mol­ecules are linked to form centrosymmetric pairs by pairs of classical N—H⋯O hydrogen bonds.
PMCID: PMC2980169  PMID: 21580049
18.  1-(4-Ethoxy­benzo­yl)-4-(4-methoxy­phen­yl)thiosemicarbazide 
The title compound, C17H19N3O3S, crystallizes with two closely similar independent mol­ecules related by a pseudotranslation of c/2. Each mol­ecule consists of three approximately planar moieties centred on the N2CS group and the two ring systems. The packing involves classical H bonds of the form Namide—H⋯S and Nhydrazine—H⋯OC, together with various weak hydrogen bonds and Nhydrazine—H⋯π inter­actions. The overall packing is three-dimensional, but layer substructures parallel to the xz plane can be readily identified. Each mol­ecule forms a topologically equivalent set of hydrogen-bond inter­actions.
PMCID: PMC2971009  PMID: 21578223
19.  1-(4-Bromo­phen­yl)-3-(2-thienylcarbon­yl)thio­urea 
The title compound, C12H9BrN2OS2, consists of two planar parts, viz. the thio­phene ring including all substituents (r.m.s. deviation 0.007 Å) and the benzene ring including the respective substituents as well as the thione group (r.m.s. deviation 0.05 Å). The inter­planar angle is 18.84 (6)°. An intra­molecular Cphen­yl—N—H⋯OC hydrogen bond is observed. The three-dimensional packing involves three types of inter­actions, viz. N—H⋯S, C—H⋯S (× 2) and Br⋯S [3.6924 (6) Å].
PMCID: PMC2970465  PMID: 21578006
20.  3-(3-Bromo­benz­yl)-1H-isochromen-1-one 
In the title compound, C16H11BrO2, the isocoumarin ring system is planar (r.m.s. deviation = 0.015 Å) and subtends a dihedral angle of 88.90 (2)° with the bromo­benzene ring. In the crystal, mol­ecules are linked, forming a three-dimensional packing pattern involving C—H⋯O inter­actions, Br⋯O contacts [3.4734 (10) Å] and π–π stacking inter­actions with centroid–centroid distances ranging from 3.667 (2) to 3.765 (2) Å.
PMCID: PMC2970208  PMID: 21577958
21.  N,N′-(Methyl­enedi-p-phenyl­ene)dibenzamide 
The title compound, C27H22N2O2, consists of two chemically equivalent halves. However, it displays no crystallographic symmetry, only an approximate local twofold symmetry (r.m.s. deviation = 0.15 Å between the two halves of the molecule) is observed. In the crystal, mol­ecules are connected by two anti­parallel classical N—H⋯O hydrogen bonds, forming broad chains parallel to (10). A series of weak C—H⋯N/O hydrogen bonds is also present.
PMCID: PMC2969875  PMID: 21577550
22.  1-(Benzothia­zol-2-yl)-3-(4-nitro­benzo­yl)thio­urea 
The mol­ecule of the title compound, C15H10N4O3S2, is almost planar (r.m.s. deviation = 0.1Å for all non-H atoms). An intra­molecular N—H⋯O=C hydrogen bond is observed. In the crystal, mol­ecules are connected into layers parallel to (10) by a classical inter­molecular hydrogen bond from the second NH group to a nitro O atom and by three weak hydrogen bonds of the C—H⋯X type (X = O or Sthione).
PMCID: PMC2970100  PMID: 21577521
23.  tert-Butyl N-[1-diazo­acetyl-3-(methyl­sulfan­yl)prop­yl]carbamate 
In the enanti­omerically pure title compound, C11H19N3O3S, the chain C—N—C(O)—O—C—C (from the asymmetric carbon to a methyl of the tert-butyl group) displays an extended conformation. In the crystal, mol­ecules are linked into chains parallel to the c axis by classical N—H⋯Odiazo­carbon­yl hydrogen bonding and an unusual inter­molecular three-centre inter­action involving the amino acid (aa) carbonyl Oaa and the diazo­carbonyl grouping C(O)—CH—N N, with H⋯Oaa = 2.51 Å and N⋯Oaa = 2.8141 (14) Å.
PMCID: PMC2970119  PMID: 21577535
24.  1-(4-Bromo­phen­yl)-1-(4-nitro­benzo­yl)thio­urea 
The title compound, C14H10BrN3O3S, crystallizes as two concomitant polymorphs that differ in colour (one yellow and one colourless). Only the structure of the colourless form could be determined. The mol­ecule exists in the thio­amide form with an intra­molecular N—H⋯O=C hydrogen bond across the thio­urea system. Mol­ecules are linked into layers parallel to (120) by Br⋯Onitro contacts [3.103 (1) Å], classical hydrogen bonds from the other NH function to the S atom and Nnitro⋯O=C contacts. The layers are linked by weak C—H⋯Onitro hydrogen bonds to produce the observed three-dimensional network.
PMCID: PMC2977201  PMID: 21583565
25.  (3R,4R)-2,5-Dioxo-1-m-tolyl-3,4-diyl diacetate 
In the enanti­omerically pure title compound, C15H15NO6, the five-membered ring displays a twist conformation with the local axis through the N atom. The acetyl groups are perpendicular to the ring [dihedral angles 80.3 (1) and 89.3 (1)°] and project to opposite sides. The packing is governed by two weak C—H⋯O inter­actions, forming layers of mol­ecules parallel to the ab plane.
PMCID: PMC2969227  PMID: 21582788

Results 1-25 (38)