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Journal logoIUCrDATA
ISSN: 2414-3146

May 2017 issue

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Cover illustration: Apilimod {systematic name: N-[(E)-(3-methyl­benzyl­idene)amino]-6-(morph­olin-4-yl)-2-[2-(pyridin-2-yl)eth­oxy]pyrimidin-4-amine}, a mol­ecule of inter­est for its anti­viral properties, was acquired from several different commercial vendors. Analysis of several commercial batches had led to some ambiguity over the exact structure. In order to remove any ambiguity, the structure was confirmed by X-ray crystallography. In addition, the NMR spectra are provided as reference material for future investigations. See: Morris, Moore & Thomas [IUCrData (2017). 2, x170693].

metal-organic compounds


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In the title di­thio­carbamate derivative, the octa­hedrally coordinated ZnII atom exists within an N2S4 donor set. In the crystal, mol­ecules are linked via weak C—H⋯π inter­actions, which form C(11) chains along [001].

organic compounds


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The mol­ecular and crystal structure of the title indazole derivative is reported. In the crystal, complementary sets of O—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules into stepped ribbons.

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The meth­oxy C atom deviates from the quinoline ring plane by 1.204 (4) Å and the packing features C—H⋯O hydrogen bonds, which lead to the formation of chains along the b-axis direction.

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The title sulfonamide comprises two independent mol­ecules, which differ in the relative orientations of the ring systems, forming dihedral angles of 56.32 (7) and 35.35 (8)°, respectively. In the crystal, conventional hydrogen-bonding leads to supra­molecular chains.

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The title perfluoro­octyl-vinyl­imidazoline­thione derivative exhibits a disordered fluoro­alkyl chain.

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The mol­ecular and crystal structure of the title indazole derivative is reported. The orientation of the ethyl substituent is partly determined by an intra­molecular C—H⋯Cl hydrogen bond. In the crystal, C—H⋯π(ring) and N O⋯π(ring) inter­actions combine with π–π contacts to form layers parallel to [100].

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The cation is protonated at the pyridine N atom. The cation and anion are linked by a pair of N—H⋯O hydrogen bonds, which generates an R_{2}^{2}(8) loop. The crystal structure features N—H⋯O and O—H⋯O hydrogen bonds, C—H⋯O contacts and π–π inter­actions.

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Two independent mol­ecules differing in the rotational orientations of the nitro and acetyl substituents comprise the asymmetric unit. Stacks of mol­ecules are formed from head-to-head dimers generated by π-stacking inter­actions and associated through C—Br⋯π(ring) inter­actions. The stacks are inclined at ±30.19 (1)° to (010) and are tied together by C—H⋯O hydrogen bonds and possibly attractive Br⋯O inter­actions.

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In the title mol­ecule, the oxazolidine ring has an envelope conformation and is oriented towards the benzo­thia­zine moiety.

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The conformation of the title mol­ecule (except the methyl H atoms) is essentially planar and is stabilized by two intra­molecular N—H⋯N and N—H⋯O hydrogen bonds. The crystal structure features C—H⋯S hydrogen bonds and face-to-face π–π stacking inter­actions.

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The title compound adopts a Z-shaped conformation, with a dihedral angle between the mean planes of the di­hydro­indole and triazole rings of 70.36 (7)°. In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds, forming zigzag chains along the b-axis direction.

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The mol­ecular and crystal structures of the title cyclo­pentenopyridinium derivative are reported. Five C—H⋯Cl hydrogen bonds link the chloride anions to each pyridinium cation.

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To better comprehend the steric hindrance effects by the substitution of the positions ortho to the methyl substituent in the title compound, the crystal structure of 2,6-di­chloro-4-nitro­toluene was determined by X-ray diffraction at 150 K.

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In the title compound, the indole ring system is nearly planar, with a maximum deviation of 0.0296 (7) Å. In the crystal, C—H⋯O and N—H⋯N hydrogen-bonding inter­actions connect mol­ecules into chains running parallel to the b axis.

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In the crystal, weak C—H⋯π inter­actions link the mol­ecules into the supra­molecular chains propagating along the a axis.

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The mol­ecular and crystal structure of the title spiro-isoxazoline derivative is reported. The crystal structure features C—H⋯O hydrogen bonds and offset π–π stacking inter­actions.

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In the crystal structure of the title salt, monovalent bipyridinium and tri­fluoro­methane­sulfonate ions are present at a 1:1 ratio. Both inter- and intra­molecular hydrogen-bonding inter­actions are observed.

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The mol­ecular and crystal structures of the title indolene derivative are reported. Crystal packing is stabilized by π–π stacking inter­actions.

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The mol­ecular and crystal structure of the title di­hydro­quinoxalinone derivative is reported. The crystal structure features C—H⋯O and C–H⋯π(ring) hydrogen bonds, together with π-stacking inter­actions.

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The mol­ecular and crystal structures of the title anthracene derivative are reported. The crystal structure features O—H⋯N hydrogen bonds together with offset π-stacking inter­actions.

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The dihedral angle between the coumarin and benzene ring systems is 83.58 (9)°, which compares to a value of 81.8° obtained from a DFT calculation at the B3LYP/6–311 G(d,p) level. In the crystal, C—O⋯π and C—H⋯π inter­actions and aromatic π–π stacking generate a three-dimensional network.

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The mol­ecular conformation of the title compound is stabilized by an intra­molecular C—H⋯S inter­action. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, which generate R_{2}^{2}(18), R_{2}^{2}(24) and R_{2}^{1}(7) ring motifs. Aromatic π–π stacking inter­actions are also observed.

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The ions of the title compound are disordered and no directional inter­molecular inter­actions are observed.

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The mol­ecules of the title compound are linked via strong N—H⋯O hydrogen bonds, which form C(11) chains along the c-axis direction.

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The crystal structure of the title compound features N—H⋯N hydrogen-bonded dimeric R_{2}^{2}(8) loops.

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Crystallographic analysis confirms the substitution pattern around the core pyrimidine of apilimod. NMR spectroscopic data are also provided for reference.

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The octa­decyl chain in the title compound is in the `fully extended' conformation. The mol­ecules form micellar blocks in the crystal by inter­calation of the extended octa­decyl chains and association of the di­hydro­benzo­thia­zine units through C—H⋯O.

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The complete mol­ecule of the title compound is generated by crystallographic inversion symmetry. The oxane ring system adopts a chair conformation with the exocyclic C—C bond in an axial orientation; the dihedral angle between the oxane ring (all non-H atoms) and the benzene ring is 73.45 (1)°.

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In the title mol­ecule, the r.m.s. deviation of the di­hydro­indole skeleton from planarity is 0.022 Å. The overall conformation can be described as `U-shaped' but with the `arms' of the `U′ not eclipsing one another.

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In the title mol­ecule, the dihedral angles formed by the naphthalene ring system and the benzene rings are 73.03 (13) and 74.04 (11)°. The benzene rings attached to the central pyrazoline ring are almost coplanar, as indicated by the dihedral angle of 2.22 (10)° between them. In the crystal, pairs of very weak C—H⋯S inter­actions form inversion dimers with an R_{2}^{2}(18) motif.
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