Limits...
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.


Related in: MedlinePlus

The mol­ecular structure of compound (I), showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4518992&req=5

fig1: The mol­ecular structure of compound (I), showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.

Mentions: The mol­ecular structures of the title compounds, (I) and (II), are shown in Figs. 1 ▸ and 2 ▸, respectively. The molecules have different conformations. In compound (I), the benzene rings (C1–C6 and C8–C13) are almost coplanar, making a dihedral angle of 7.60 (8)°. The mean plane of the carbamate group (N3/C7/O5/O6) is twisted out of the planes of the rings by 14.00 (9) and 20.96 (9)°, respectively. In compound (II), the benzene and phenyl rings (C1–C6 and C8–C13, respectively) are roughly normal to one another, making a dihedral angle of 76.19 (8)°. Here, the mean plane of the carbamate group (N3/C7/O5/O6) is twisted out of the planes of the rings by 37.51 (8) and 80.90 (9)°, respectively.


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 mol­ecular structure of compound (I), showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig1: The mol­ecular structure of compound (I), showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
Mentions: The mol­ecular structures of the title compounds, (I) and (II), are shown in Figs. 1 ▸ and 2 ▸, respectively. The molecules have different conformations. In compound (I), the benzene rings (C1–C6 and C8–C13) are almost coplanar, making a dihedral angle of 7.60 (8)°. The mean plane of the carbamate group (N3/C7/O5/O6) is twisted out of the planes of the rings by 14.00 (9) and 20.96 (9)°, respectively. In compound (II), the benzene and phenyl rings (C1–C6 and C8–C13, respectively) are roughly normal to one another, making a dihedral angle of 76.19 (8)°. Here, the mean plane of the carbamate group (N3/C7/O5/O6) is twisted out of the planes of the rings by 37.51 (8) and 80.90 (9)°, respectively.

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