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Crystal structure of 4-azido-methyl-6-isopropyl-2H-chromen-2-one.

ABSTRACT: In the title mol-ecule, C13H13N3O2, the benzo-pyran ring system is essentially planar, with a maximum deviation of 0.017?(1)?Å. In the crystal, weak C-H?O hydrogen bonds link mol-ecules into ladders along [010]. In addition, ?-? inter-actions between inversion-related mol-ecules, with centroid-centroid distances in the range 3.679?(2)-3.876?(2)?Å, complete a two-dimensional network parallel to (001).

SUBMITTER: Krishnamurthy MS

PROVIDER: S-EPMC4438796 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 4-azido-methyl-6-tert-butyl-2H-chromen-2-one.

Project description:In the title compound, C14H15N3O2, one of the methyl C atoms of the tert-butyl group lies almost in the plane of the chromene ring system [deviation = -0.097?(2)?Å], one lies above and one lies below [deviations = 1.460?(3) and 1.006?(3)?Å, respectively]. The C-C-N-N torsion angle is 142.33?(17)°. In the crystal, moelcules are linked by weak C-H?O hydrogen bonds to generate C(6) chains propagating in the [010] direction.

| S-EPMC4438804 | biostudies-other

Crystal structure of 4-methyl-7-prop-oxy-2H-chromen-2-one.

Project description:The asymmetric unit of the title compound, C13H14O3, contains two independent mol-ecules, A and B, that are inter-connected through an offset π-π inter-action [inter-centroid separation = 3.6087 (4) Å]. The fused benzene and pyran-2-one rings in each mol-ecule are essentially coplanar, having dihedral angles of 1.22 (12) and 1.57 (12)° for mol-ecules A and B, respectively. Similarly, the coumarin ring system and the 7-prop-oxy substituent are close to being coplanar [C-C-O-C torsion angles = 2.9 (2) and 1.4 (2)° for mol-ecules A and B, respectively]. In the crystal, the mol-ecules are connected by C-H⋯O hydrogen bonds, forming supra-molecular tapes along [100] that are linked into a three-dimensional network by C-H⋯π inter-actions, as well as by the aforementioned π-π inter-actions.

| S-EPMC4257269 | biostudies-literature

Crystal structure of 3-[2-(4-methyl-phen-yl)ethyn-yl]-2H-chromen-2-one.

Project description:The coumarin ring system in the title asymmetric alkyne, C18H12O2, is approximately planar (r.m.s. deviation of the 11 non-H atoms = 0.048?Å), and is inclined with respect to the methyl-benzene ring, forming a dihedral angle of 33.68?(4)°. In the crystal, supra-molecular zigzag chains along the c-axis direction are formed via weak C-H?O hydrogen bonds, and these are connected into double layers via weak C-H?? inter-actions; these stack along the a axis.

| S-EPMC4384545 | biostudies-literature

6-Meth-oxy-4-methyl-2H-chromen-2-one.

Project description:The whole mol-ecule of the title coumarin derivative, C(11)H(10)O(3), is approximately planar, with a maximum deviation of 0.116?(3)?Å from the least-squares plane defined by all non-H atoms. In the crystal, adjacent mol-ecules are linked into chains along [011] via inter-molecular C-H?O hydrogen bonds.

| S-EPMC3050409 | biostudies-literature

4-Bromo-methyl-6-meth-oxy-2H-chromen-2-one.

Project description:The structure of the title coumarin derivative, C(11)H(9)BrO(3), is stabilized by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3009337 | biostudies-literature

Crystal structure of 7-[(2E)-2-benzyl-idene-3-oxobut-oxy]-4-methyl-2H-chromen-2-one.

Project description:Two independent mol-ecules (A and B) comprise the asymmetric unit of the title compound, C21H18O4. There are significant conformational differences between the mol-ecules relating in particular to the relative orientation of the 3-oxo-2-(phenyl-methyl-idene)but-oxy substituent with respect to the superimposable chromen-2-one residues. To a first approximation, the substituents are mirror images; both are approximately perpendicular to the chromen-2-one fused ring system with dihedral angles of 88.50?(7) (A) and 81.96?(7)° (B). Another difference between the independent mol-ecules is noted in the dihedral angles between the adjacent phenyl and but-3-en-2-one groups of 8.72?(12) (A) and 27.70?(10)° (B). The conformation about the ethene bond in both mol-ecules is E. The crystal packing features C-H?O, C-H??(ar-yl) and ?-? [Cg?Cg = 3.6657?(8) and 3.7778?(8)?Å] stacking inter-actions, which generate a three-dimensional network.

| S-EPMC4438806 | biostudies-other

Crystal structure of methyl 2-(7-hy-droxy-2-oxo-2H-chromen-4-yl)acetate.

Project description:In the title coumarin derivative, C12H10O5, the fused ring system is almost planar (r.m.s deviation = 0.016 Å). The Car-C-C=O torsion angle of the side chain is -8.4 (2)° In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, generating C(8) chains propagating in the [100] direction. The chains are cross-linked by weak C-H⋯O inter-actions, thereby generating undulating (001) sheets.

| S-EPMC4555392 | biostudies-literature

Crystal structure of 8-eth-oxy-3-(4-nitro-phen-yl)-2H-chromen-2-one.

Project description:In the title compound, C17H13NO5, the coumarin ring system is essentially planar (r.m.s. deviation = 0.008?Å). The nitro-phenyl ring makes a dihedral angle of 25.27?(9)° with the coumarin ring plane. The nitro group is almost coplanar with the phenyl ring to which it is attached, making a dihedral angle of 4.3?(3)°. The eth-oxy group is inclined to the coumarin ring plane by 4.1?(2)°. Electron delocalization was found at the short bridging C-C bond with a bond length of 1.354?(2)?Å. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming sheets in the bc plane. The sheets are linked via ?-? stacking [centroid-centroid distances = 3.5688?(13) and 3.7514?(13)?Å], forming a three-dimensional structure.

| S-EPMC4645040 | biostudies-literature

Crystal structure of 3-[2-(thio-phen-3-yl)ethyn-yl]-2H-chromen-2-one.

Project description:In the title compound, C15H8O2S, the coumarin moiety is approximately planar (r.m.s. deviation of the 11 non-H atoms = 0.025 Å) and is slightly inclined with respect to the plane of the thio-phen-3-yl ring, forming a dihedral angle of 11.75 (8)°. In the crystal, the three-dimensional architecture features a combination of coumarin-thio-phene C-H⋯π and π-π [inter-centroid distance = 3.6612 (12) Å] inter-actions.

| S-EPMC4350713 | biostudies-literature

Crystal structure of (7-methyl-2-oxo-2H-chromen-4-yl)methyl piperidine-1-carbo-di-thio-ate.

Project description:In the title compound, C17H19NO2S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.0383 (28) Å, and the piperidine ring adopts a chair conformation. The 2H-chromene ring makes dihedral angles of 32.89 (16) and 67.33 (8)°, respectively, with the mean planes of the piperidine ring and the carbodi-thio-ate group. In the crystal, C-H⋯O and weak C-H⋯S hydrogen bonds link the mol-ecules into chains along [001]. The crystal structure also features C-H⋯π and π-π inter-actions, with a centroid-centroid distance of 3.7097 (17) Å.

| S-EPMC4571421 | biostudies-literature

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