Notes

Control over Intracanal Segregated Record Fragment within a Four-Rooted Mandibular Next Molar.
ndard can be scaled to any age at RT and used within a commercial TPS to retrospectively reconstruct doses from contemporary RT in childhood cancer survivors.The asymmetric unit of the title compound, C16H14Cl2N2O, comprises two similar mol-ecules, A and B, in which the dihedral angles between the two aromatic rings are 70.1 (3) and 73.2 (2)°, respectively. The crystal structure features short C-H⋯Cl and C-H⋯O contacts and C-H⋯π and van der Waals inter-actions. The title compound was refined as a two-component non-merohedral twin, BASF 0.1076 (5). The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H⋯H (38.2% for mol-ecule A; 36.0% for mol-ecule B), Cl⋯H/H⋯Cl (24.6% for mol-ecule A; 26.7% for mol-ecule B) and C⋯H/H⋯C (20.0% for mol-ecule A; 20.2% for mol-ecule B) inter-actions are the most important contributors to the crystal packing.The synthesis and single-crystal X-ray structures of three N-(pyridine-2-carbon-yl)pyridine-2-carboxamide imides, with or without F atoms on the 3-position of the pyridine rings are reported, namely, N-(pyridine-2-carbon-yl)pyridine-2-carboxamide, C12H9N3O2 (1), N-(3-fluoro-pyridine-2-carbon-yl)pyridine-2-carboxamide, C12H8FN3O2 (2), and 3-fluoro-N-(3-fluoro-pyridine-2-carbon-yl)pyridine-2-carboxamide, C12H7F2N3O2 (3). The above-mentioned compounds were synthesized by a mild, general procedure with an excellent yield, providing straightforward access to symmetrical and/or asymmetrical heterocyclic ureas. The crystal structures of 1 and 2 are isomorphous, showing similar packing arrangements, i.e. double layers of parallel (face-to-face) mol-ecules alternating with analogous, but perpendicularly oriented, double layers. In contrast, the crystal structure of 3, containing a fluoro- group at the 3-position of both pyridine rings, shows mol-ecular arrangements in a longitudinal, tubular manner along the c axis, with the aromatic pyridine and carbon-yl/fluorine moieties facing towards each other.The structure of 4-chloro-1H-pyrazole, C3H3ClN2, at 170 K has ortho-rhom-bic (Pnma) symmetry and is isostructural to its bromo analogue. Data were collected at low temperature since 4-chloro-1H-pyrazole sublimes when subjected to the localized heat produced by X-rays. The structure displays inter-molecular N-H⋯N hydrogen bonding and the packing features a trimeric mol-ecular assembly bis-ected by a mirror plane (m normal to b) running through one chlorine atom, one carbon atom and one N-N bond. The asymmetric unit therefore consists of one and one-half 4-chloro-1H-pyrazole mol-ecules. Thus, the N-H proton is crystallographically disordered over two positions of 50% occupancy each.The asymmetric unit of the title compound, [Co(C12H8N2)2(H2O)2]2[Ge(C6H5O7)2](NO3)2, features two complex [(C12H8N2)2(H2O)2Co]2+ cations, two NO3 - anions as well as one centrosymmetric [(C6H5O7)2Ge]2- anion. Ruboxistaurin cell line Two HCit ligands (Cit = citrate, C6H4O7) each coordinate via three different oxygen atoms (hy-droxy-late, α-carboxyl-ate, β-carboxyl-ate) to the Ge atom, forming a slightly distorted octa-hedron. The coordination polyhedron of the Co atom is also octa-hedral, formed by coordination of four nitro-gen atoms from two phenanthroline mol-ecules and two water oxygen atoms. In the crystal, the cations and anions are linked by hydrogen bonds and form layers parallel to the bc plane. The structure exhibits disorder of the NO3 - anion [disorder ratio 0.688 (9) to 0.312 (9)]. There are also highly disordered solvent mol-ecules (presumably water and/or ethanol) in the crystal structure; explicit refinement of these mol-ecules was not possible, and the content of the voids was instead taken into account using reverse Fourier transform methods [SQUEEZE procedure in PLATON; Spek (2015 ▸). Acta Cryst. C71, 9-18]. The given chemical formula and other crystal data do not take into account the unknown solvent mol-ecule(s).The title coordination polymer, [Co2(C12H7NO8)(H2O)6]·5H2O n , was crystallized at room temperature from an aqueous solution of 2-aminodi-acetic terephthalic acid (H4adtp) and cobalt(II) nitrate. The asymmetric unit consists of one adtp4- ligand, one and two half CoII ions, six water ligands coordinated to CoII ions and five uncoordinated water mol-ecules. Two of the cobalt cations lie on centres of inversion and are coordinated in octa-hedral O2(OH2)4 environments, whereas the other adopts a slightly distorted octa-hedral NO3(OH2)2 environment. The crystal structure contains parallel stacked, one-dimensional zigzag chains, [Co2(C12H7NO8)(H2O)6] n , which assemble into a three-dimensional supra-molecular architecture via networks of hydrogen bonds involving the coordinated and free water mol-ecules. One-dimensional 'water tapes' are formed, containing alternating six-membered and twelve-membered rings of water mol-ecules, together with water penta-mers, in which a central uncoordinated water mol-ecule is hydrogen bonded to two coordinated and two free water mol-ecules in a tetra-hedral arrangement.The asymmetric unit of the polymeric title compound [Co2(C12H7NO8)(H2O)2]·1.6H2O n comprises two CoII ions, which are coordinated by fully deprotonated 2-aminodi-acetic terephthalic acid (adtp4-) and terminal water mol-ecules in distorted octa-hedral N1O5 and O6 coordination environments. The title compound features tetra-nuclear CoII units bridged by κ 3 OOO'- and κ 3 OO,O'-carboxyl-ate groups, which are joined into ribbons via syn-anti carboxyl-ate bridges. The parallel adtp4- ligands with an alternately reversed arrangement further link adjacent CoII ribbons into (010) layers, which are assembled into a three-dimensional supra-molecular network via inter-molecular hydrogen bonds. The disordered water solvent mol-ecules are situated in channels parallel to [100]. Magnetic measurements and analyses reveal that the title compound displays anti-ferromagnetic behaviour. The purity of the title compound was characterized by X-ray powder diffraction.Heterobimetallic crystals of a cadmium-sodium complex of 1,3,5-triazine-2,4,6-trione, namely, μ-aqua-12κ2 OO-hepta-aqua-1κ3 O,2κ2 O,3κ2 O-bis-(μ-4,6-dioxo-1,4,5,6-tetra-hydro-1,3,5-triazin-2-olato)-12κ2 O 2N 1;23κ2 N 1O 2-bis-(4,6-dioxo-1,4,5,6-tetra-hydro-1,3,5-triazin-2-olato)-1κO 2,3κO 2-2-cadmium-1,3-disodium, [CdNa2(C3H2N3O3)4(H2O)8], were grown by the single gel diffusion technique. The asymmetric unit of the title compound comprises four 1,3,5-triazine-2,4,6-trione ligands, two sodium atoms and one cadmium atom. Of the four ligands, two are monodentately coordinated to two Na atoms. The third ligand is coordinated bidentately to one Na and the Cd atom and the fourth is also coordinated bidentately to the Cd atom and the other Na atom. All the metal atoms are six-coordinate with a distorted octa-hedral geometry. The water mol-ecules bridge the Na atoms, constructing coordination polymer chains along the a axis and hence are linked by two Cd and one Na coordinations through the cyanuric acid ligands present in the coordination polymer chains, generating a two-dimensional coordination polymer in the (110) plane. The polymer formation is further assisted by means of many inter-molecular and intra-molecular N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds between the water mol-ecules and the ligands.The mol-ecular conformation of the title compound, C20H15Cl2N3O2, is stabilized by an intra-molecular O-H⋯O hydrogen bond, forming an S(6) ring motif. The central pyridine ring is almost planar [maximum deviation = 0.074 (3) Å]. It subtends dihedral angles of 86.10 (15) and 87.17 (14)°, respectively, with the phenyl and di-chloro-phenyl rings, which are at an angle of 21.28 (15)° to each other. The =C(-OH)CH3 group is coplanar. In the crystal, mol-ecules are linked by inter-molecular N-H⋯N and C-H⋯N hydrogen bonds, and N-H⋯π and C-H⋯π inter-actions, forming a three-dimensional network. The most important contributions to the crystal packing are from H⋯H (33.1%), C⋯H/H⋯C (22.5%), Cl⋯H/H⋯Cl (14.1%), O⋯H/H⋯O (11.9%) and N⋯H/H⋯N (9.7%) inter-actions.Lithium tris-odium bis-(sulfate) hexa-hydrate, LiNa3(SO4)2·6H2O was crystallized from aqueous solution at 298 K and the structure solved at different temperatures between 90 and 293 K. The structure is isomorphic with the corresponding molybdate and selenate double salt hydrate. It belongs to the non-centrosymmetric trigonal space group R3c (161). The temperature dependence of the lattice parameters has been determined. Further characterization by powder XRD and thermal analysis is reported.The title compounds, C23H25Br2NO2 (1) and C31H29BrN2O4 (2), crystallize in the space group P21/n with two (1-A and 1-B) and one mol-ecules, respectively, in the asymmetric unit of the cell. The mol-ecular conformation of these compounds is stabilized by intra-molecular C-H⋯O hydrogen bonds and C-H⋯N or C-H⋯π inter-actions. The crystal structure of 1 features a relatively strong Br⋯O=C halogen bond, which is not observed in the case of 2. Both crystal structures are characterized by the presence of C-H⋯Br hydrogen bonds and numerous inter-molecular C-H⋯O hydrogen-bonding inter-actions.Three cyclo-penta-dienylmolybdenum(II) propionyl complexes featuring tri-aryl-phosphine ligands with different para substituents, namely, dicarbon-yl(η5-cyclo-penta-dien-yl)propion-yl(tri-phenyl-phosphane-κP)molybdenum(II), [Mo(C5H5)(C3H5O)(C18H15P)(CO)2], (1), dicarbon-yl(η5-cyclo-penta-dien-yl)propion-yl[tris-(4-fluoro-phen-yl)phosphane-κP]molybdenum(II), [Mo(C5H5)(C3H5O)(C18H12F3P)(CO)2], (2), and dicarbon-yl(η5-cyclo-penta-dien-yl)propion-yl[tris-(4-meth-oxy-phen-yl)phosphane-κP]molybdenum(II) dichloromethane solvate, [Mo(C5H5)(C3H5O)(C21H21O3P)(CO)2]·CH2Cl2, (3), have been prepared from the corresponding ethyl complexes via phosphine-induced migratory insertion. These complexes exhibit four-legged piano-stool geom-etries with mol-ecular structures quite similar to each other and to related acetyl complexes. The extended structures of the three complexes differ somewhat, with the para substituent of the tri-aryl-phosphine of (2) (fluoro) or (3) (meth-oxy) engaging in non-classical C-H⋯F or C-H⋯O hydrogen-bonding inter-actions. The structure of (3) exhibits modest disorder in the position of one Cl atom of the di-chloro-methane solvent, which was modeled with two sites showing approximately equivalent occupancies [0.532 (15) and 0.478 (15)].In the title compound, C15H12N2O3, pairs of mol-ecules are linked into dimers by N-H⋯O hydrogen bonds, forming an R 2 2(12) ring motif, with the dimers stacked along the a axis. These dimers are connected through π-π stacking inter-actions between the centroids of the benzene and furan rings of their 2,3-di-hydro-1-benzo-furan ring systems. Furthermore, there exists a C-H⋯π inter-action that consolidates the crystal packing. A Hirshfeld surface analysis indicates that the most important contacts are H⋯H (40.7%), O⋯H/H⋯O (24.7%), C⋯H/H⋯C (16.1%) and C⋯C (8.8%).The structure of the title compound, C27H46N2, at 93 K has monoclinic (P21/n) symmetry. The title compound was prepared by treatment of 2-(2,6-diiso-propyl-phenyl)-3,3-dimethyl-2-aza-spiro-[4.5]dec-1-en-2-ium hydrogen dichloride with two equivalents of lithium di-ethyl-amide. Characterization of the title compound by single-crystal X-ray diffraction and 1H and 13C NMR spectroscopy is presented. Formation of the di-ethyl-amine adduct of the cyclic(alk-yl)(amino)-carbene (CAAC) was unexpected, as deprotonation using lithium diiso-propyl-amide results in free CAAC formation.
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