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Acta Crystallographica Section E
ISSN 1600-5368 · International Union of Crystallography · 22,557 articles in the index
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Journal Article
Monosuccinate ester of melampomagnolide B
The title monosuccinate derivative of melampomagnolide B [systematic name: 4-(((1aR,7aS,10aS,10bS,E)-1a-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2′,3′:9,10]cyclodeca[1,2-b]furan-5-yl)methoxy)-4-oxobutanoic acid], C19H24O7, was obtained from the reaction of…
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Journal Article
Ethyl (2Z)-3-hydroxy-3-(4-nitrophenyl)prop-2-enoate
The title compound, C11H11NO5, is essentially planar, with an r.m.s. deviation of 0.06 Å. The molecular structure is stabilized by an intramolecular O—H...O hydrogen bond. In the crystal, molecules are linked by two pairs of C—H...O hydrogen bonds, forming sheets, lying parallel to (101), which…
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Journal Article
The mixed-metal tris(disulfide) thiophosphate, KNb1.77Ta0.23PS10
The title compound catena-poly[potassium [tri-μ-disulfido-μ-tetrathiophosphato-di[niobate(IV)/tantalate(IV)(0.885/0.115)]]], has been obtained through the reaction of the elements with KCl. The title compound is isostructural with KNb2PS10, with the Nb sites occupied by statistically disordered Nb…
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Journal Article
Crystal structure of tert-butyl-N-phenylcarbonitrilium tetrachloridoaluminate
In the title compound, (C11H14N)[AlCl4], the nitrilium (systematic name: 2,2-dimethyl-N-phenylpropanenitrilium) ion adopts a slightly distorted linear configuration [C—N[triple-bond]C = 178.87 (16) and N[triple-bond]C—C = 179.13 (17)°]. In the crystal, while there are no intermolecular hydrogen…
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Journal Article
catena-Poly[{μ3-3,3′-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}cobalt(II)]
The title compound, [Co(C24H28N2O6)]n, crystallizes as infinite chains related to one another by inversion centers, giving a centrosymmetric coordination polymer. The CoII ion, situated on a twofold rotation axis, forms a complex with the crown-4 moiety of the…
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Journal Article
5-Fluoro-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran
In the title compound, C15H10F2O2S, the dihedral angle between the plane of the benzofuran ring system (r.m.s. deviation = 0.015 Å) and that of the 2-fluorophenyl ring is 28.53 (6)°. In the crystal, molecules are linked by C—H...O and C—H...F hydrogen bonds, and by π–π interactions between the…
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Journal Article
Crystal structure of hexakis(μ2-4-tert-butoxy-4-oxobut-2-en-2-olato)trizinc
The title complex, systematic name hexakis(μ2-4-tert-butoxy-4-oxobut-2-en-2-olato)-1:2κ9O2,O4:O2;2:3κ9O2,O4:O2-trizinc, [Zn3(C8H13O3)6], synthesized from tert-butyl acetoacetate and diethylzinc, consists of trinuclear centrosymmetric molecules of an approximate C3i symmetry. The three metal cations…
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Journal Article
Bis{μ-[(diphenylphosphoryl)methyl](phenyl)bis(1H-pyrazol-1-yl)boranuido}dilithium
The title compound, [Li2(C25H23BN4OP)2], features a centrosymmetric dimeric complex. The four-memberered Li2O2 ring is exactly planar due to symmetry. The Li atom is four-coordinated by two O atoms and by two N atoms of two different pyrazole rings. The dihedral angle between two pyrazole rings…
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Journal Article
2-(4-Chlorophenyl)-4-oxo-4-phenylbutanenitrile
The title molecule, C16H12ClNO, has a V-shaped conformation and the dihedral angle between the planes of the phenyl and benzene rings of 64.6 (1)°. No directional intermolecular interactions could be identified in the crystal.
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Journal Article
Di-tert-butyl 1-[2-hydroxy-3-(methylsulfanyl)propyl]hydrazine-1,2-dicarboxylate
The title compound, C14H28N2O5S, was synthesized by the reaction of 2-[(methylsulfanyl)methyl]oxirane with di-tert-butyl oxalate in hydrazine hydrate. In the crystal, molecules are linked by N—H...O and O—H...O hydrogen bonds into supramolecular chains propagating along the b-axis direction.
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Journal Article
Crystal structure of a two-dimensional grid-type iron(II) coordination polymer: poly[[diaquatetra-μ-cyanido-diargentate(I)iron(II)] trans-1,2-bis(pyridin-2-yl)ethylene disolvate]
In the title compound, {[Ag2Fe(CN)4(H2O)2]·2C12H10N2}n, the asymmetric unit contains one FeII cation, two water molecules, two dicyanidoargentate(I) anions and two uncoordinating 1,2-bis(pyridin-2-yl)ethylene (2,2′-bpe) molecules. Each FeII atom is six-coordinated in a nearly regular octahedral…
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Journal Article
N1,N4-Diphenyl-3,6-bis(phenylimino)cyclohexa-1,4-diene-1,4-diamine
In the title compound, C30H24N4, the central benzoquinonediimine moiety is approximately planar, with a maximum deviation of 0.044 (14) Å. The four terminal phenyl rings are twisted by 44.95 (11), 54.90 (10), 44.98 (10) and 50.68 (11)° with respect to the mean plane the benzoquinonediimine unit. In…
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Journal Article
(E)-3-[(Dimethylamino)methylidene]-4-phenyl-1H-1,5-benzodiazepin-2(3H)-one
The asymmetric unit of the title compound, C18H17N3O, consists of two independent molecules, each having an E conformation with respect to the C=C bond between the benzodiazepinone and dimethylamine groups. In the crystal, the two independent molecules are linked into a dimer by a pair of N—H...O…
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Journal Article
Crystal structure of bis(allylammonium) oxalate
The title salt, 2C3H8N+·C2O42−, crystallized with six independent allylammonium cations and three independent oxalate dianions in the asymmetric unit. One of the oxalate dianions is nearly planar [dihedral angle between CO2 planes = 1.91 (19)°], while the other two are twisted with angles of 11.3…
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Journal Article
5-(4-Fluorophenyl)-2-(4-methylphenyl)-3-methylsulfanyl-1-benzofuran
The asymmetric unit of the title compound, C22H17FOS, contains two independent molecules (A and B). The dihedral angles between the benzofuran ring systems [r.m.s. deviations of 0.026 (1), 0.004 (1) and 0.003 (1) Å, respectively, for molecule A, and 0.002 (1), 0.004 (1) and 0.005 (1) Å for B] and…
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Journal Article
(2E)-1-(4-Chlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
In the title compound, C18H17ClO, the dihedral angle between the benzene rings is 53.5 (1)°. The mean plane of the prop-2-en-1-one group is twisted by 24.5 (8) and 33.5 (3)° from the chloro- and propanyl-substituted rings, respectively.
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Journal Article
Bis(η5-pentamethylcyclopentadienyl)aluminium tetrabromidoaluminate
The title compound, [Al(C10H15)2][AlBr4], was formed during the reduction of a mixture of Cp*AlBr2 and AlBr3. The AlIII atoms of the two crystallographically independent cations each lie on an inversion center, and the [AlBr4]− anions are on general positions. At 123 K, the structure exhibits…
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Journal Article
Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate monohydrate
In the title hydrated molecular salt, 2C5H8N3O+·SO42−·H2O, the components are linked by N—H...Os and Ow—H...Os (s = sulphate, w = water) hydrogen bonds, generating a layer by a+b+c and 2a−b translations. The cations are arranged nearly in parallel and show displaced π–π stacking centroid–centroid…
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Journal Article
Crystal structure of 6-ethoxypyridin-1-ium-2-olate
In the title compound, C7H9NO2, all non-H atoms are essentially coplanar [r.m.s. deviation = 0.032 Å]. The largest deviation from the plane of the pyridine ring is 0.105 (6) Å for the terminal C atom of the ethoxy group. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds…
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Journal Article
Crystal structure of 4-acetamidobenzoic acid monohydrate
In the title compound, C9H9NO3·H2O, the plane of the acetamide group is oriented at 20.52 (8)° with respect to the benzene ring, whereas the plane of the carboxylic acid group is essentially coplanar with the benzene ring [maximum deviation = 0.033 (1) Å]. In the crystal, classical O—H...O and…
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