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3-(2-Chloro-anilino)isobenzofuran-1(3H)-one.

ABSTRACT: In the mol-ecule of the title compound, C(14)H(10)ClNO(2), the essentially planar phthalide group is oriented at a dihedral angle of 59.43 (4)° with respect to the substituted aromatic ring. In the crystal structure, inter-molecular C-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules, generating R(4) (4)(21) ring motifs to form a three-dimensional network.

SUBMITTER: Odabasoglu M

PROVIDER: S-EPMC2960952 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3,3'-Oxybi[isobenzofuran-1(3H)-one].

Project description:The title compound, C(16)H(10)O(5), consists of two isobenzofuran-1(3H)-one moieties which are linked by a bridging O atom. The two halves of the mol-ecule display approximate non-crystallographic mirror symmetry. The dihedral angle between the two isobenzofuran-1(3H)-one ring systems is 53.18?(6)?Å. Two chiral carbon centres are observed in the compound, but their absolute configurations could not be determined. In the crystal structure, inter-molecular C-H?O hydrogen bonds link mol-ecules into zigzag chains along c. Additional C-H?O inter-actions connect adjacent chains.

| S-EPMC2970164 | biostudies-literature

2-(4-Chloro-anilino)-3-(2-hydroxy-ethyl)quinazolin-4(3H)-one.

Project description:In the title mol-ecule, C(16)H(14)ClN(3)O(2), the dihedral angle between the chloro-phenyl and pyrimidinone rings is 14.8 (1)°, while the dihedral angle between the fused benzene ring and the pyrimidinone ring is 3.8 (1)°. In the crystal structure, intra-molecular N-H⋯O hydrogen bonds, together with inter-molecular O-H⋯O hydrogen-bonding inter-actions, are present.

| S-EPMC2959957 | biostudies-literature

5,7-Dimethoxy-isobenzofuran-1(3H)-one.

Project description:The asymmetric unit of the title compound, C(10)H(10)O(4), which has been isolated from rhizoma Polygonum Cuspidatum, a Chinese folk medicine, contains two crystallographically independent mol-ecules. The mol-ecules are essentially planar, with a maximum deviation of 0.061?(2)?Å from the best planes. The crystal packing is stabilized by weak inter-molecular C-H?O hydrogen-bonding inter-actions, with a stacking direction of the mol-ecules parallel to [101].

| S-EPMC2969903 | biostudies-other

3-(4-Methyl-piperazin-1-yl)isobenzofuran-1(3H)-one.

Project description:In the mol-ecule of the title compound, C(13)H(16)N(2)O(2), the phthalide ring system is virtually planar, with a dihedral angle between the fused five- and six-membered rings of 1.17?(4)°. The methyl-piperazine ring adopts a chair conformation. In the crystal structure, inter-molecular C-H?O and C-H?N hydrogen bonds link the mol-ecules, generating edge-fused R(3) (3)(17) ring motifs, to form a three-dimensional network.

| S-EPMC2961237 | biostudies-literature

3-(2-Amino-ethyl)-2-(4-chloro-anilino)-quinazolin-4(3H)-one methanol 0.75-solvate.

Project description:In the asymmetric unit of the title compound, C(16)H(15)ClN(4)O·0.75CH(3)OH, there are two independent quinazolin-4(3H)-one mol-ecules and one and a half methanol mol-ecules. One of the methanol mol-ecules is disordered over two positions with equal occupancies. The dihedral angles between the quinazoline ring system and the chloro-benzene ring in the two quinazolin-4(3H)-one mol-ecules are essentially the same, at 39.83 (1) and 39.84 (1)°. Intra-molecular N-H⋯N and O-H⋯O, and inter-molecular N-H⋯O and N-H⋯N hydrogen bonds are observed. In addition, π-π stacking inter-actions, with centroid-to-centroid distances of 3.654 (1), 3.766 (1) and 3.767 (1) Å, and weak C-H⋯π inter-actions, are observed.

| S-EPMC2968094 | biostudies-literature

3-(1,3-Benzodioxol-5-yl)-3H-benzo[f]isobenzofuran-1-one.

Project description:In the title compound, C(19)H(12)O(4), the dioxole ring adopts a flattened envelope conformation with the methyl-ene C at the flap [deviation = 0.104 (2) Å]. The benzene ring of the benzodioxole ring system makes a dihedral angle of 76.45 (5)° with the planar [maximum deviation = 0.016 (1) Å] 3H-benzo[f]isobenzofuran-1-one ring system. In the crystal structure, the mol-ecules are linked into C(5) chains running along the b axis by inter-molecular C-H⋯O hydrogen bonds. In addition, C-H⋯π inter-actions are observed.

| S-EPMC2983915 | biostudies-literature

(3Z,3'Z)-3,3'-(Ethane-1,2-diyl-idene)-bis[isobenzofuran-1(3H)-one].

Project description:The title compound, C(18)H(10)O(4), has been isolated as an impurity in commercially available 6,11-dihydr-oxy-5,12-naphth-acenedione. The title compound exhibits yellow fluorescence in the solid state. The mol-ecule has crystallographic inversion symmetry and is planar, with an r.m.s. deviation of 0.031?(1)?Å. The crystal structure is stabilized by C-H?O hydrogen bonds and ?-? stacking inter-actions between 3-methyl-eneisobenzofuran-1(3H)-one units [inter-planar distance 3.43?(1)?Å].

| S-EPMC2970070 | biostudies-literature

3-(2,4-Dichloro-anilino)iso-benzo-furan-1(3H)-one.

Project description:In the mol-ecule of the title compound, C(14)H(9)Cl(2)NO(2), the essentially planar phthalide group is oriented at a dihedral angle of 63.23?(5)° with respect to the substituted aromatic ring. In the crystal structure, inter-molecular C-H?O and N-H?O hydrogen bonds link the mol-ecules, generating R(4) (4)(21) ring motifs to form a three-dimensional network.

| S-EPMC2961062 | biostudies-literature

3-(2-Hydr-oxy-5-methyl-anilino)isobenzo-furan-1(3H)-one.

Project description:In the mol-ecule of the title compound, C(15)H(13)NO(3), the phthalide ring system is virtually planar, with a dihedral angle of 1.98?(3)° between the fused five- and six-membered rings. The substituted aromatic ring is oriented at a dihedral angle of 57.50?(3)° with respect to the phthalide ring system. In the crystal structure, inter-molecular O-H?O and N-H?O hydrogen bonds link the mol-ecules, forming a three-dimensional network.

| S-EPMC2961204 | biostudies-literature

2-(4-Fluoro-anilino)-3-(2-hydroxy-ethyl)quinazolin-4(3H)-one.

Project description:The mol-ecular and crystal structures of the title compound, C(16)H(14)FN(3)O(2), are stabilized by intra-molecular N-H?O and inter-molecular O-H?O hydrogen bonds. The existence of non-classical intra-molecular C-H?N hydrogen bonds provides a dihedral angle between the fluoro-substituted benzene and pyrimidinone rings of 7.9?(1)°.

| S-EPMC2968625 | biostudies-literature

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