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Crystal structures of 4-chloro-phenyl N-(3,5-di-nitro-phen-yl)carbamate and phenyl N-(3,5-di-nitro-phen-yl)carbamate.

Raja R, Sathiyaraj S, Ali BM, Nasar AS - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: In the crystals of of both compounds, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010].In (I), C-H⋯O hydrogen bonds also link mol-ecules within the chains.The crystal packing in (I) also features a very weak π-π inter-action [centroid-centroid distance = 3.7519 (9) Å].

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics, Presidency College (Autonomous), Chennai 600 005, India.

ABSTRACT
The title compounds, C13H8ClN3O6, (I), and C13H9N3O6, (II), differ in the orientation of the two aromatic rings. In (I), they are essentially coplanar, making a dihedral angle of 8.2 (1)°, while in (II), they are inclined to one another by 76.2 (1)°. The two nitro groups are essentially coplanar with the attached benzene rings, as indicated by the dihedral angles of 1.4 (2) and 2.3 (2)° in (I), and 4.96 (18) and 5.4 (2)° in (II). The carbamate group is twisted slightly from the attached benzene ring, with a C-N-C-O torsion angle of -170.17 (15)° for (I) and 168.91 (13)° for (II). In the crystals of of both compounds, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010]. In (I), C-H⋯O hydrogen bonds also link mol-ecules within the chains. The crystal packing in (I) also features a very weak π-π inter-action [centroid-centroid distance = 3.7519 (9) Å].

No MeSH data available.


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The crystal packing of compound (I), viewed along the c axis. The hydrogen bonds are shown as dashed lines (see Table 1 ▸ for details).
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fig3: The crystal packing of compound (I), viewed along the c axis. The hydrogen bonds are shown as dashed lines (see Table 1 ▸ for details).

Mentions: In the crystal of (I), N—H⋯O hydrogen bonds, involving a nitro O atom, O3, link adjacent mol­ecules into zigzag chains along the b axis (Table 1 ▸ and Fig. 3 ▸). Within the chain mol­ecules are also linked by C—H⋯O hydrogen bonds. The packing also features a very weak π–π inter­action [Cg1⋯Cg2i = 3.7519 (9) Å; Cg1 and Cg2 are the centroids of rings C1–C6 and C8–C13, respectively; symmetry code: (i) −x + , y + , −z + ].


Crystal structures of 4-chloro-phenyl N-(3,5-di-nitro-phen-yl)carbamate and phenyl N-(3,5-di-nitro-phen-yl)carbamate.

Raja R, Sathiyaraj S, Ali BM, Nasar AS - Acta Crystallogr E Crystallogr Commun (2015)

The crystal packing of compound (I), viewed along the c axis. The hydrogen bonds are shown as dashed lines (see Table 1 ▸ for details).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4518992&req=5

fig3: The crystal packing of compound (I), viewed along the c axis. The hydrogen bonds are shown as dashed lines (see Table 1 ▸ for details).
Mentions: In the crystal of (I), N—H⋯O hydrogen bonds, involving a nitro O atom, O3, link adjacent mol­ecules into zigzag chains along the b axis (Table 1 ▸ and Fig. 3 ▸). Within the chain mol­ecules are also linked by C—H⋯O hydrogen bonds. The packing also features a very weak π–π inter­action [Cg1⋯Cg2i = 3.7519 (9) Å; Cg1 and Cg2 are the centroids of rings C1–C6 and C8–C13, respectively; symmetry code: (i) −x + , y + , −z + ].

Bottom Line: In the crystals of of both compounds, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010].In (I), C-H⋯O hydrogen bonds also link mol-ecules within the chains.The crystal packing in (I) also features a very weak π-π inter-action [centroid-centroid distance = 3.7519 (9) Å].

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics, Presidency College (Autonomous), Chennai 600 005, India.

ABSTRACT
The title compounds, C13H8ClN3O6, (I), and C13H9N3O6, (II), differ in the orientation of the two aromatic rings. In (I), they are essentially coplanar, making a dihedral angle of 8.2 (1)°, while in (II), they are inclined to one another by 76.2 (1)°. The two nitro groups are essentially coplanar with the attached benzene rings, as indicated by the dihedral angles of 1.4 (2) and 2.3 (2)° in (I), and 4.96 (18) and 5.4 (2)° in (II). The carbamate group is twisted slightly from the attached benzene ring, with a C-N-C-O torsion angle of -170.17 (15)° for (I) and 168.91 (13)° for (II). In the crystals of of both compounds, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010]. In (I), C-H⋯O hydrogen bonds also link mol-ecules within the chains. The crystal packing in (I) also features a very weak π-π inter-action [centroid-centroid distance = 3.7519 (9) Å].

No MeSH data available.


Related in: MedlinePlus