Limits...
Crystal structure and Hirshfeld surface analysis of ethyl 5-phenyl ­ isoxazole-3-carboxyl ­ ate

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The title compound, C12H11NO3, is an inter­mediate used in the synthesis of many drug-like mol­ecules. The mol­ecule is almost planar, with the phenyl ring inclined to the isoxazole ring by 0.5 (1)°. The ester moiety has an extended conformation and is almost in the same plane with respect to the isoxazole ring, as indicated by the O—C—C—N torsion angle of −172.86 (18)°. In the crystal, mol­ecules are linked via pairs of C—H⋯O hydrogen bonds with the same acceptor atom, forming inversion dimers with two R21(7) ring motifs. The mol­ecules stack in layers lying parallel to (10-3). Analysis using Hirshfeld surface generation and two-dimensional fingerprint plots explores the distribution of weak inter­molecular inter­actions in the crystal structure.

No MeSH data available.


Related in: MedlinePlus

Crystal packing of compound (I), viewed along the a axis. Hydrogen bonds are shown as dashed lines (see Table 1 ▸).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC5382615&req=5

fig2: Crystal packing of compound (I), viewed along the a axis. Hydrogen bonds are shown as dashed lines (see Table 1 ▸).

Mentions: In the crystal of (I), mol­ecules are linked via pairs of C—H⋯O hydrogen bonds, both involving atom O2 as acceptor, forming inversion dimers with two (7) ring motifs (Table 1 ▸ and Fig. 2 ▸). The mol­ecules stack in layers lying parallel to (10), as illustrated in Fig. 3 ▸.


Crystal structure and Hirshfeld surface analysis of ethyl 5-phenyl ­ isoxazole-3-carboxyl ­ ate
Crystal packing of compound (I), viewed along the a axis. Hydrogen bonds are shown as dashed lines (see Table 1 ▸).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5382615&req=5

fig2: Crystal packing of compound (I), viewed along the a axis. Hydrogen bonds are shown as dashed lines (see Table 1 ▸).
Mentions: In the crystal of (I), mol­ecules are linked via pairs of C—H⋯O hydrogen bonds, both involving atom O2 as acceptor, forming inversion dimers with two (7) ring motifs (Table 1 ▸ and Fig. 2 ▸). The mol­ecules stack in layers lying parallel to (10), as illustrated in Fig. 3 ▸.

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The title compound, C12H11NO3, is an inter­mediate used in the synthesis of many drug-like mol­ecules. The mol­ecule is almost planar, with the phenyl ring inclined to the isoxazole ring by 0.5 (1)°. The ester moiety has an extended conformation and is almost in the same plane with respect to the isoxazole ring, as indicated by the O—C—C—N torsion angle of −172.86 (18)°. In the crystal, mol­ecules are linked via pairs of C—H⋯O hydrogen bonds with the same acceptor atom, forming inversion dimers with two R21(7) ring motifs. The mol­ecules stack in layers lying parallel to (10-3). Analysis using Hirshfeld surface generation and two-dimensional fingerprint plots explores the distribution of weak inter­molecular inter­actions in the crystal structure.

No MeSH data available.


Related in: MedlinePlus