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Crystal structures of 6-cyclo-propyl-1,3-diphenylfulvene and 6-(2,3-di-meth-oxy-naphth-yl)-1,3-di-phenylfulvene.

ABSTRACT: The title compounds, 6-cyclo-propyl-1,3-diphenylfulvene, C₂₁H₁₈, [systematic name: 5-(cyclo-propyl-methyl-idene)-1,3-di-phen-yl-cyclo-penta-1,3-diene], 1, and 6-(2,3-di-meth-oxy-naphth-yl)-1,3-diphenylfulvene, C₃₀H₂₄O₂, {systematic name: 5-[(3,4-di-meth-oxy-naphthalen-2-yl)methyl-idene]-1,3-di-phenyl-cyclo-penta-1,3-di-ene}, 2, were prepared from 1,3-di-phenyl-cyclo-penta-diene, pyrrolidine, and the corresponding aldehydes in an ethano-lic solution. Each structure crystallizes with one mol-ecule per asymmetric unit and exhibits the alternating short and long bond lengths typical of fulvenes. A network of C-H⋯C ring inter-actions as well as C-H⋯O inter-actions is observed, resulting in the compact packing found in each structure.

SUBMITTER: Brown LC

PROVIDER: S-EPMC7273991 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 3-(cyclo-propyl-meth-oxy)-4-(di-fluoro-meth-oxy)-N-(pyridin-2-ylmeth-yl)benzamide.

Project description:The title compound, C18H18F2N2O3, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. They differ essentially in the orientation of the pyridine ring with respect to the benzene ring; these two rings are inclined to each other by 53.3?(2)° in mol-ecule A and by 72.9?(2)° in mol-ecule B. The 3-(cyclo-propyl-meth-oxy) side chain has an extended conformation in both mol-ecules. The two mol-ecules are linked by a pair of C-H?O hydrogen bonds and two C-H?? inter-actions, forming an A-B unit. In the crystal, this unit is linked by N-H?O hydrogen bonds, forming a zigzag -A-B-A-B- chain along [001]. The chains are linked by C-H?N and C-H?F hydrogen bonds to form layers parallel to the ac plane. Finally, the layers are linked by a third C-H?? inter-action, forming a three-dimensional structure. The major contributions to the Hirshfeld surface are those due to H?H contacts (39.7%), followed by F?H/H?F contacts (19.2%).

| S-EPMC6775738 | biostudies-literature

Methyl 3,4-bis-(cyclo-propyl-meth-oxy)benzoate.

Project description:The title compound, C(16)H(20)O(4), was obtained unintentionally as the byproduct of an attempted synthesis of methyl 3-(cyclo-propyl-meth-oxy)-4-hy-droxy-benzoate. In the crystal, the mol-ecules are linked by inter-molecular C-H?O inter-actions.

| S-EPMC3089130 | biostudies-literature

The crystal structures of four di-meth-oxy-benzaldehyde isomers.

Project description:The crystal structures of four di-meth-oxy-benzaldehyde (C9H10O3) isomers, namely the 2,3-, 2,4-, 2,5- and 3,5- isomers, are reported and compared to the previously reported crystal structures of 3,4-di-meth-oxy-benzaldehyde and 2,6-di-meth-oxy-benzaldehyde. All di-meth-oxy-benzaldehyde mol-ecules in the crystal structures are nearly planar. The largest deviation (1.2 Å) from the aromatic plane is found for one of the meth-oxy groups of 2,3-di-meth-oxy-benzaldehyde. Upon rapid cooling of 3,4-di-meth-oxy-benzaldehyde and 3,5-di-meth-oxy-benzaldehyde, a metastable polymorph is formed. The crystal studied for the 3,5- isomer was refined as a two-component twin.

| S-EPMC6323868 | biostudies-literature

Crystal structures of 2-meth-oxy-isoindoline-1,3-dione, 1,3-dioxoisoindolin-2-yl methyl carbonate and 1,3-dioxo-2,3-di-hydro-1H-benzo[de]isoquinolin-2-yl methyl carbonate: three anti-convulsant compounds.

Project description:The title compounds, C9H7NO3, (1), C10H7NO5, (2), and C14H9NO5, (3), are three potentially anti-convulsant compounds. Compounds (1) and (2) are isoindoline derivatives and (3) is an iso-quinoline derivative. Compounds (2) and (3) crystallize with two independent mol-ecules (A and B) in their asymmetric units. In all three cases, the isoindoline and benzoiso-quinoline moieties are planar [r.m.s. deviations are 0.021?Å for (1), 0.04 and 0.018?Å for (2), and 0.033 and 0.041?Å for (3)]. The substituents attached to the N atom are almost perpendicular to the mean planes of the heterocycles, with dihedral angles of 89.7?(3)° for the N-O-Cmeth-yl group in (1), 71.01?(4) and 80.00?(4)° for the N-O-C(=O)O-Cmeth-yl groups in (2), and 75.62?(14) and 74.13?(4)° for the same groups in (3). In the crystal of (1), there are unusual inter-molecular C=O?C contacts of 2.794?(1) and 2.873?(1)?Å present in mol-ecules A and B, respectively. There are also C-H?O hydrogen bonds and ?-? inter-actions [inter-centroid distance = 3.407?(3)?Å] present, forming slabs lying parallel to (001). In the crystal of (2), the A and B mol-ecules are linked by C-H?O hydrogen bonds, forming slabs parallel to (10-1), which are in turn linked via a number of ?-? inter-actions [the most significant centroid-centroid distances are 3.4202?(7) and 3.5445?(7)?Å], forming a three-dimensional structure. In the crystal of (3), the A and B mol-ecules are linked via C-H?O hydrogen bonds, forming a three-dimensional structure, which is consolidated by ?-? inter-actions [the most significant inter-centroid distances are 3.575?(3) and 3.578?(3)?Å].

| S-EPMC4257384 | biostudies-literature

(4-Meth-oxy-phen-yl)(4-propyl-cyclo-hex-yl)methanone.

Project description:The asymmetric unit of the title compound, C17H24O2, contains two independent mol-ecules with different conformations. The least-squares plane through the cyclohexane ring makes dihedral angles of 52.9?(5) and 81.4?(4)° with the benzene ring in the two molecules. The cyclo-hexane ring adopts a chair conformation in both mol-ecules. In the crystal, weak C-H?O hydrogen bonds link mol-ecules related by translation in [100] into two crystallographically independent chains.

| S-EPMC3588551 | biostudies-literature

Crystal structures of 4-meth-oxy-benzoic acid-1,3-bis-(pyridin-4-yl)propane (2/1) and biphenyl-4,4'-di-carb-oxy-lic acid-4-meth-oxy-pyridine (1/2).

Project description:The crystal structures of two hydrogen-bonded compounds, namely 4-meth-oxy-benzoic acid-1,3-bis-(pyridin-4-yl)propane (2/1), C13H14.59N2·C8H7.67O3·C8H7.74O3, (I), and biphenyl-4,4'-di-carb-oxy-lic acid-4-meth-oxy-pyridine (1/2), C14H9.43O4·C6H7.32NO·C6H7.25NO, (II), have been determined at 93 K. In (I), the asymmetric unit consists of two crystallographically independent 4-meth-oxy-benzoic acid mol-ecules and one 1,3-bis-(pyridin-4-yl)propane mol-ecule. The asymmetric unit of (II) comprises one biphenyl-4,4'-di-carb-oxy-lic acid mol-ecule and two independent 4-meth-oxy-pyridine mol-ecules. In each crystal, the acid and base mol-ecules are linked by short O-H⋯N/N-H⋯O hydrogen bonds, in which H atoms are disordered over the acid O-atom and base N-atom sites, forming a linear hydrogen-bonded 2:1 or 1:2 unit of the acid and the base. The 2:1 units of (I) are linked via C-H⋯π, π-π and C-H⋯O inter-actions into a tape structure along [101], while the 1:2 units of (II) form a double-chain structure along [-101] through π-π and C-H⋯O inter-actions.

| S-EPMC5598847 | biostudies-literature

Crystal structure of 2-(2,3-di-meth-oxy-naphthalen-1-yl)-3-hy-droxy-6-meth-oxy-4H-chromen-4-one.

Project description:In the title compound, C22H18O6, the dimeth-oxy-substituted naphthalene ring system is twisted relative to the 4H-chromenon skeleton by 88.96?(3)°. The two meth-oxy substituents are tilted from the naphthalene ring system by 1.4?(4) and 113.0?(2)°, respectively. An intra-molecular O-H?O hydrogen bond closes an S(5) ring motif. In the crystal, pairs of O-H?O hydrogen bonds form inversion dimers with R (2) 2(10) loops and C-H?O inter-actions connect the dimers into [010] chains.

| S-EPMC4645031 | biostudies-literature

Crystal structure of 2-[chloro-(4-meth-oxy-phen-yl)meth-yl]-2-(4-meth-oxy-phen-yl)-5,5-di-methyl-cyclo-hexane-1,3-dione.

Project description:In the title compound, C23H25ClO4, the cyclo-hexane ring adopts a chair conformation with the 4-meth-oxy-phenyl substituent in an axial position and the chloro-(4-meth-oxy-phen-yl)methyl substituent in an equatorial position. The packing features inversion dimers formed by pairs of C-H?O contacts and strands along [100] and [010] established by further C-H?O and C-H?Cl contacts, respectively.

| S-EPMC4778832 | biostudies-other

1,3-Di-3-pyridyl-2,3-dihydro-1H-naphth[1,2-e][1,3]oxazine.

Project description:In the crystal structure of the title compound, C(22)H(17)N(3)O, the oxazine ring has a half-chair conformation. The dihedral angles between the best least-squares plane through the pyridine rings and the planar part (O-C-C-C-N) of the oxazine ring are 72.14?(6) and 35.44?(7)°, the smaller angle involving the pyridine ring adjacent to the oxazine O atom. The mol-ecule has two stereogenic centers at the oxazine carbons, RS and SR. The crystal packing reveals that symmetry-related mol-ecules are linked by inter-molecular N-H?N hydrogen bonds to form chains parallel to the b axis.

| S-EPMC2960797 | biostudies-other

Crystal structure of 2-chloro-3-(di-meth-oxy-meth-yl)-6-meth-oxy-quinoline.

Project description:The title compound, C13H14ClNO3, crystallizes with Z' = 2 in the space group Pca21, but a search for possible additional crystallographic symmetry found none. However, the crystal structure exhibits pseudosymmetry as the two independent mol-ecules are related by an approximate but non-crystallographic inversion located close to (0.38, 0.26, 1/2) in the selected asymmetric unit, and the structure exhibits partial inversion twinning. The approximate inversion relationship between the two mol-ecules in the selected asymmetric unit is clearly shown by comparison of the relevant torsion angle in the two mol-ecules; the corresponding torsion angles have similar, although not identical magnitudes but with opposite signs. The mean planes of the quinoline rings in the two independent mol-ecules are almost parallel, with a dihedral angle of only 0.16?(3)° between them, and the mutual orientation of these rings permits significant ?-? stacking inter-actions between them [centroid-centroid distances = 3.7579?(15) and 3.7923?(15)?Å]. In addition, the bimolecular aggregates which are related by translation along [010] are linked by a further ?-? stacking inter-action [centroid-centroid distance = 3.7898?(15)?Å], so forming a ?-stacked chain running parallel to [010]. However, there are no C-H?N hydrogen bonds in the structure nor, despite the number of independent aromatic rings, are there any C-H?? hydrogen bonds; hence there are no direction-specific inter-actions between adjacent ?-stacked chains.

| S-EPMC4420130 | biostudies-literature

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