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Crystal structure of 2-oxo-N'-phenyl-2H-chromene-3-carbohydrazide.

ABSTRACT: In the title compound, C16H12N2O3, the 2H-chromene moiety is essentially planar, with an r.m.s. deviation of the nine constituent atoms from the mean plane of 0.0093 Å, and makes a dihedral angle of 76.84 (3)° with the pendant phenyl ring. An intra-molecular N-H⋯O hydrogen bond helps to determine the conformation of the side chain. In the crystal, N-H⋯O and N-H⋯N hydrogen bonds link the mol-ecules, forming [100] chains.

SUBMITTER: Mague JT

PROVIDER: S-EPMC4719947 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 4-bromo-phenyl-2-oxo-2H-chromene-3-carboxyl-ate.

Project description:In the title compound, C16H9BrO4, the coumarin ring system is approximately planar, with an r.m.s deviation of the ten fitted non-H atoms of 0.031?Å, and forms a dihedral angle of 25.85?(10)° with the bromo-benzene ring. The carbonyl atoms are syn. In the crystal, mol-ecules are connected along [001] via C-H?O inter-actions, forming C(6) chains. Neighbouring C(6) chains are connected via several ?-? inter-actions [range of centroid-centroid distances = 3.7254?(15)-3.7716?(16)?Å], leading to sheets propagating in the bc plane.

| S-EPMC4420041 | biostudies-literature

7-Diethyl-amino-2-oxo-2H-chromene-3-carbohydrazide.

Project description:The asymmetric unit of the title compound, C(14)H(17)N(3)O(3), contains two independent mol-ecules with different conformations of the ethyl groups. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into ribbons extending along the a axis.

| S-EPMC3089128 | biostudies-literature

Crystal structure of 4-meth-oxy-phenyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:In the title compound, C17H12O5, the dihedral angle between the planes of the coumarin ring system (r.m.s. deviation = 0.015?Å) and the benzene ring is 48.04?(10)°. The central CO2 group subtends a dihedral angle of 27.15?(11)° with the coumarin ring system and 74.86?(13)° with the benzene ring. In the crystal, mol-ecules are linked by C-H?O inter-actions, which generate a three-dimensional network. Very weak C-H?? inter-actions are also observed.

| S-EPMC4459373 | biostudies-other

4-Chloro-phenyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:In title compound, C(16)H(9)ClO(4), the coumarin ring system is approximately planar [maximum deviation = 0.056?(1)?Å] and is oriented with respect to the benzene ring at an angle of 22.60?(7)°. Inter-molecular C-H?O hydrogen bonding is present in the crystal.

| S-EPMC3297301 | biostudies-literature

4-(Oct-yloxy)phenyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:In the title compound, C(24)H(26)O(5), the 2H-chromene ring system is essentially planar, with a maximum deviation of 0.029?(2)?Å from the best-fit mean plane incorporating both rings. The dihedral angle between the 2H-chromene ring system and the benzene ring is 21.00?(1)°. In the crystal, pairs of C-H?O hydrogen bonds generate an R(2) (2)(8) ring pattern. These contacts are bolstered by weaker bifurcated C-H?O hydrogen bonds.

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Crystal structures of 4-methyl-2-oxo-2H-chromene-7,8-diyl di-acetate and 4-methyl-2-oxo-2H-chromene-7,8-diyl bis-(pent-4-ynoate).

Project description:In the structures of the two title coumarin derivatives, C14H12O6, (1), and C20H16O6, (2), one with acetate and the other with pent-4-ynoate substituents, both the coumarin rings are almost planar. In (1), both acetate substituents are significantly rotated out of the coumarin plane to minimize steric repulsions. One acetate substituent is disordered over two equivalent conformations, with occupancies of 0.755?(17) and 0.245?(17). In (2), there are two pent-4-ynoate substituents, the C C group of one being disordered over two positions with occupancies of 0.55?(2) and 0.45?(2). One of the pent-4-ynoate substituents is in an extended conformation, while the other is in a bent conformation. In this derivative, the planar part of both pent-4-ynoate substituents deviate from the coumarin plane. The packing of (1) is dominated by ?-? stacking involving the coumarin rings and weak C-H?O contacts link the parallel stacks in the [101] direction. In contrast, in (2) the packing is dominated by R 2 (2)(24) hydrogen bonds, involving the acidic sp H atom and the oxo O atom, which link the mol-ecules into centrosymmetric dimers. The bent conformation of one of the pent-4-ynoate substituents prevents the coumarin rings from engaging in ?-? stacking.

| S-EPMC4908516 | biostudies-literature

4-(Dec-yloxy)phenyl 2-oxo-7-trifluoro-methyl-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C27H29F3O5, is a liquid crystal (LC) and exhibits enanti-otropic SmA phase transitions. In the crystal, the dihedral angle between the 2H-chromene ring system and the benzene ring is 62.97?(2)°. The three F atoms of the -CF3 group are disordered over two sets of sites with occupancy factors 0.71?(4):0.29?(4). In the crystal, pairs of C-H?O hydrogen bonds form inversion dimers and generate R 2 (2)(10) rings. The structure also features C-H?F and C-H?? inter-actions along [100] and [010], respectively.

| S-EPMC3629656 | biostudies-literature

Evaluation of novel N'-(3-hydroxybenzoyl)-2-oxo-2H-chromene-3-carbohydrazide derivatives as potential HIV-1 integrase inhibitors.

Project description:In an attempt to identify potential new agents that are active against HIV-1 IN, a series of novel coumarin-3-carbohydrazide derivatives were designed and synthesised. The toxicity profiles of these compounds showed that they were non-toxic to human cells and they exhibited promising anti-HIV-1 IN activities with IC50 values in nM range. Also, an accompanying molecular modeling study showed that the compounds bind to the active pocket of the enzyme.

| S-EPMC6350760 | biostudies-literature

Methyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(11)H(8)O(4), features an almost planar mol-ecule (r.m.s. deviation = 0.033?Å for all non-H atoms). In the crystal, the mol-ecules are linked via C-H?O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21).

| S-EPMC3470378 | biostudies-literature

Menthyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(20)H(24)O(4), was synthesized from the reaction of 2-oxo-2H-chromene-3-acyl chloride and menthol. The mean plane of the ester group and that of the four essentially planar (maximum deviation 0.0112?Å) C atoms of the chair-form cyclo-hexyl ring form dihedral angles of 43.8?(3) ° and 81.8?(1)°, respectively, with the mean plane of the coumarin ring system. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds connect the mol-ecules into a two-dimensional network.

| S-EPMC2970470 | biostudies-literature

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