301 research outputs found
N,N′-Bis(2-chlorobenzyl)-N′′-(2,2,2-trichloroacetyl)phosphoric triamide
The P atom in the title compound, C16H15Cl5N3O2P, exhibits a tetrahedral coordination geometry and the phosphoryl and carbonyl groups are anti with respect to one another. The dihedral angle between the benzene rings is 44.90 (15)°. One of the 2-chlorobenzylamido fragments is disordered over two sets of sites with occupancies of 0.8823 (17) and 0.1177 (17). In the crystal, adjacent molecules are linked via N—H⋯O(P) and N—H⋯O(C) hydrogen bonds into an extended chain running parallel to the a axis
A new polymorph of dimesitylborinic acid
A new polymorph of dimesitylborinic acid (or hydroxydimesitylborane), C18H23BO, showcasing different crystal packing and symmetry, complements the previously reported polymorph [Weese, Bartlett, Murray, Olmstead & Power (1987 ▶). Inorg. Chem.
26, 2409–2413; Entwistle, Batsanov & Marder (2007 ▶). Acta Cryst. E63, o2639–o2641]. The structure of the title compound contains only one molecule in the asymmetric unit, and no O—H⋯O interactions are observed. However, molecules are linked by weak intermolecuar O—H⋯π(arene) interactions to form centrosymmetric dimers
Ranunculin
In the title molecule {systematic name: (5S)-5-[(β-d-glucopyranosyloxy)methyl]furan-2(5H)-one}, C11H16O8, the five-membered ring is essentially planar, the maximum deviation being 0.0151 (13) Å for the O atom. The six-membered ring adopts a chair conformation with puckering parameters Q = 0.581 (2) Å, θ = 9.0 (2)° and ϕ = 39.7 (13)°, and with all of the substituents of the glucoside unit having normal equatorial orientations. The crystal structure is stabilized by extensive O—H⋯O and C—H⋯O hydrogen bonding, resulting in a three-dimensional network
Cyclohexyl(methyl)ammonium {bis[cyclohexyl(methyl)amino]phosphoryl}(4-methylphenylsulfonyl)azanide
In the anion of the title salt, C7H16N+·C21H35N3O3PS−, the P and S atoms are both in distorted tetrahedral environments and the angles at the tertiary N atoms confirm their sp
2 character. The two S=O groups are in syn and gauche conformations with respect to the phosphoryl group. In the crystal, N—H⋯O(=S) and N—H⋯O(=P) hydrogen bonds involving two anions and two cations form a centrosymmetric four-component cluster
4-Ethyl-3-(3-pyridyl)-1H-1,2,4-triazole-5(4H)-thione 0.095-hydrate
The title compound, C9H10N4S·0.095H2O, consists of discrete 4-ethyl-3-(3-pyridyl)-1H-1,2,4-triazole-5(4H)-thione molecules and a disordered molecule of water of hydration with partial occupancy, lying on a twofold rotation axis. The dihedral angle between the pyridine and triazole rings is 41.73 (8)°. In the crystal structure, molecules are hydrogen bonded via triazole NH groups and pyridyl N atoms, forming chains parallel to the a axis
Dichlorido(5,10,15,20-tetraphenylporphyrinato-κ4 N)antimony(V) hemi{di-μ-chlorido-bis[trichloridoantimonate(III)]} dichloromethane monosolvate
The asymmetric unit of the title complex, [Sb(C44H28N4)Cl2][Sb2Cl8]0.5·CH2Cl2, is composed of a SbV complex cation wherein the Sb atom is hexacoordinated by four N atoms of the pyrrole rings of the tetraphenylporphyrinate (TPP) ligands and two chloride ions, a half di-μ-chlorido-bis[trichloridoantimonate(III)] counter-anion and a dichloromethane solvent molecule. In the cation, the average Sb—N distance is 2.066 (2) Å, while the Sb—Cl distances are 2.3410 (11) and 2.3639 (12) Å. The central unit of the cation, SbN4C20, is far from being planar, with deviations of atoms from the least-squares plane ranging from −0.110 (4) to 0.124 (4) Å. The Sb—Cl distances in the anion, which is located about an inversion center, lie in the wide range 2.3715 (13)–2.7489 (13) Å, the longest distances being between the Sb and bridging Cl atoms. The crystal structure is stabilized by intermolecular C—H⋯Cl interactions involving the cations, the anions and the solvent molecules. The solvent molecule is disordered over two orientations in a 0.901 (13):0.099 (13) ratio
N-(4-Nitrophenyl)cinnamamide
In the molecule of the title compound, C15H12N2O3, the dihedral angle between the rings is 3.04 (8)°. The central NOC3 fragment is planar [maximum deviation = 0.005 (3) Å] and is oriented at dihedral angles of 8.23 (8) and 7.29 (9)° with respect to the phenyl and nitrophenyl rings, respectively. In the crystal structure, intermolecular N—H⋯O and C—H⋯O interactions link the molecules into a two-dimensional network. π–π contacts between rings [centroid–centroid distance = 3.719 (1) Å] may further stabilize the structure
N-Benzyl-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
In the title molecule, C17H16N2O4S, the heterocyclic thiazine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.546 (4) and 0.281 (4) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The molecular structure is stabilized by an intramolecular O—H⋯O hydrogen bond. The two aromatic rings are inclined to one another by 42.32 (11)°. In the crystal, molecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers. The dimers are linked via a series of C—H⋯O interactions, leading to the formation of a three-dimensional network
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