Getting What You Pay For: Judicial Compensation and Judicial Independence

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4-[(4-Chloro­phen­yl)(hy­droxy)methyl­idene]isochromane-1,3-dione

In the title compound, C16H9ClO4, the six-membered heterocyclic ring adopts a screw-boat conformation. The benzene rings are oriented to each other at a dihedral angle of 59.26 (9)°. The mol­ecular structure exhibits a ring motif, viz. S(6), owing to an intra­molecular O—H⋯O hydrogen bond. The presence of C—H⋯O contacts generates an infinite chain along [001]. Also present are π–π stacking inter­actions between neighbouring isochromanedione benzene rings [centroid–centroid distance = 3.746 (1) Å], and C—O⋯π inter­actions [O⋯centroid = 3.934 (2) Å]

4-[(Hy­droxy)(4-methyl­phen­yl)methyl­idene]isochroman-1,3-dione

In the title compound, C17H12O4, the six-membered heterocyclic ring adopts a distorted screw-boat conformation. The mol­ecular structure exhibits an S(6) ring motif, owing to an intra­molecular O—H⋯O hydrogen bond. In the crystal, weak C—H⋯O contacts generate an infinite chain along the c axis. There are also π–π stacking inter­actions between neighbouring isochromanedione benzene rings, with a centroid–centroid distance of 3.755 (1) Å, and C—O⋯π inter­actions with an O⋯centroid distance of 3.964 (2) Å

2-[2-(Methyl­sulfan­yl)benzimidazol-1-yl]ethanol

In the title compound, C10H12N2OS, the asymmetric unit consists of two independent mol­ecules. In the crystal structure, mol­ecules form R 4 4(28) centrosymmetric tetra­mers via O—H⋯N hydrogen bonds. These tetra­mers are stacked along the c axis via C—H⋯O hydrogen bonds. C—H⋯π and π–π inter­actions are also present; in the latter, the centroid–centroid distances are 4.075 (1) and 3.719 (1) Å

2-Oxochromen-4-yl 4-(dimethyl­amino)­benzoate

In the title mol­ecule, C18H15NO4, the benzoate ring is oriented at a dihedral angle of 43.43 (6)° with respect to the planar [maximum deviation = 0.038 (2) Å] chromene ring. The crystal structure features R 2 2(12) centrosymetric dimers formed via C—H⋯O inter­actions and these dimeric aggregates are connected by C—H⋯π inter­actions

2-Oxo-2H-chromen-4-yl 4-tert-butyl­benzoate

In the title mol­ecule, C20H18O4, the three methyl groups of the tert-butyl substituent show rotational disorder. Each methyl group is split over three positions, with refined site-occupation factors of 0.711 (4), 0.146 (3) and 0.144 (4). The benzene ring of the benzoate group is oriented at a dihedral angle of 60.70 (7)° with respect to the planar chromene ring [maximum deviation = 0.046 (2) Å]. The crystal structure features centrosymmetric R 2 2(8) dimers formed via C—H⋯O inter­actions, and these dimeric aggregates are connected by C—H⋯π inter­actions

Synthesis, Spectrometric Characterization (ESI-MS, NMR, IRTF), X-Ray Study and Quantum Chemical Calculations of 2-oxo-2H-chromen-7-yl Benzoate

International audienceThe paper presents a combined experimental and computational study of 7-substituted coumarin derivative, the 2-oxo-2H-chromen-7-yl benzoate (I). The compound was prepared in the laboratory by linking the coumarin system (7-hydroxycoumarin) to benzoyl chloride and crystallized in the monoclinic space group P2 1 with = 3.86010(10), = 27.7876(9), = 5.7453(2) Å, = = 90, =91.063(3)° and = 2. The compound has been characterized structurally by spectroscopy and by single-crystal X-Ray diffraction. In the latter, the structure of (I) was solved by direct methods and refined to a final R value of 0.038 for 2260 independent reflections. Its structure is stabilized by intramolecular C-H•••O and intermolecular C-H•••O hydrogen bonds that extended as infinite 1D chain along [001]. Stabilization is also ensured by oxygen-π stacking interaction between the aromatic ring and oxygen of the benzoate moiety. The analysis of intermolecular interactions through the mapping of d norm and shape-index revel that the most significant contributions to the Hirshfeld surface 36.2 and 27.9% are from H•••H and O•••H contacts, respectively. Besides, the molecular geometry of (I) was also optimized using density functional theory (DFT/RB3LYP), the basic ab initio model i.e the restricted Hartree-Fock (RHF) methods with the 6-311 ++ G(d, p) basis set in ground state and frequency calculations with RB3LYP method using 6-31G(d,p) basis set. The theoretical data resulting from these quantum chemical calculations are generally in good agreement with the observed structure. The only significant observed difference is in the torsion angles between the coumarin ring system and the benzoate ring, where the observed CO -CC value (59.6 (4)°) is slightly lower than the DFT/RB3LYP calculated value (54.32°) and the frequency calculations (41.23°) value and larger than that of the RHF computed value (110.63°). The non-linear optical effects (NLO), molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and the Mulliken charge distribution were also investigated theoretically. The theoretical HOMO-LUMO energy gap values originating from these calculations are 4.465 eV (DFT/RB3LYP/6-311++G(d,p)) and 4.434 eV (FREQ/ RB3LYP/6-31G(d,p))

2-Oxo-2H-chromen-7-yl 4-methylbenzoate

In the title compound, C17H12O4, the benzoate ring is oriented at an acute angle of 60.14 (13)° relative to the coumarin plane (r.m.s. deviation = 0.006 Å). This conformation is stabilized by an intramolecular C—H...O weak hydrogen bond, which forms a five-membered ring. Also present are π–π stacking interactions between neighbouring pyrone and benzene rings [centroid-to-centroid distances in the range 3.6286 (1)–3.6459 (1) Å] and C=O...π interactions [O...centroid distances in the range 3.2938 (1)–3.6132 (1) Å]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions

2-Oxo-2H-chromen-7-yl 4-tert-butylbenzoate

WOS:000428789400024In the title compound, C20H18O4, the benzoate ring is oriented at an acute angle of 33.10 (12)degrees with respect to the planar (r.m.s deviation = 0.016 angstrom) coumarin ring system. An intramolecular C-H center dot center dot center dot O hydrogen bond closes an S(6) ring motif. In the crystal, C-H center dot center dot center dot O contacts generate infinite C(6) chains along the b-axis direction. Also present are pi-pi stacking interactions between neighbouring pyrone and benzene rings [centroid-centroid distance = 3.7034 (18) A degrees] and C=O center dot center dot center dot pi interactions [O center dot center dot center dot centroid = 3.760 (3) angstrom]. The data obtained from quantum chemical calculations performed on the title compound are in good agreement with the observed structure, although the calculated C-O-C-C torsion angle between the coumarin ring system and the benzoate ring (129.1 degrees) is somewhat lower than the observed value [141 .3 (3)degrees]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions

Crystal structure of 2-oxo-2H-chromen-7-yl-4-fluorobenzoate

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