Limits...
Crystal structure of 3,3 ′ -biisoxazole-5,5 ′ -bis(methyl ­ ene) dinitrate (BIDN)

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The mol­ecular structure of the title energetic compound, C8H6N4O8, is composed of two planar isoxazole rings and two near planar alkyl-nitrate groups (r.m.s deviation = 0.006 Å). In the crystal, the mol­ecule sits on an inversion center, thus Z′ = 0.5. The dihedral angle between the isoxazole ring and the nitrate group is 69.58 (8)°. van der Waals contacts dominate the inter­molecular inter­actions. Inversion-related rings are in close slip-stacked proximity, with an inter­planar separation of 3.101 (3) Å [centroid–centroid distance = 3.701 (3) Å]. The measured and calculated densities are in good agreement (1.585 versus 1.610 Mg m−3).

No MeSH data available.


Related in: MedlinePlus

Crystal packing viewed along the a axis. Dashed lines represent contacts between atoms N1⋯H2, N11⋯H4A, and C11⋯O4 (blue) and O41⋯H4B (red).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC5382641&req=5

fig2: Crystal packing viewed along the a axis. Dashed lines represent contacts between atoms N1⋯H2, N11⋯H4A, and C11⋯O4 (blue) and O41⋯H4B (red).

Mentions: Figs. 2 ▸ and 3 ▸ show the packing of the title compound along the a and b axes, respectively. Bifurcated contacts between the N1 and H atoms of adjacent mol­ecules [N1⋯H4Ai = 2.704 (4) Å and N1⋯H2ii = 2.656 (4) Å); symmetry codes: (i) 1 − x, 1 − y, 1 − z; (ii) x, y − 1, z] dominate the inter­molecular inter­actions. Inversion-related (1 − x, 1 − y, 1 − z) isoxazole rings are in close slip-stacked proximity, with an inter­planar separation of 3.101 (3) Å [ring centroid–centroid distance = 3.701 (3) Å].


Crystal structure of 3,3 ′ -biisoxazole-5,5 ′ -bis(methyl ­ ene) dinitrate (BIDN)
Crystal packing viewed along the a axis. Dashed lines represent contacts between atoms N1⋯H2, N11⋯H4A, and C11⋯O4 (blue) and O41⋯H4B (red).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5382641&req=5

fig2: Crystal packing viewed along the a axis. Dashed lines represent contacts between atoms N1⋯H2, N11⋯H4A, and C11⋯O4 (blue) and O41⋯H4B (red).
Mentions: Figs. 2 ▸ and 3 ▸ show the packing of the title compound along the a and b axes, respectively. Bifurcated contacts between the N1 and H atoms of adjacent mol­ecules [N1⋯H4Ai = 2.704 (4) Å and N1⋯H2ii = 2.656 (4) Å); symmetry codes: (i) 1 − x, 1 − y, 1 − z; (ii) x, y − 1, z] dominate the inter­molecular inter­actions. Inversion-related (1 − x, 1 − y, 1 − z) isoxazole rings are in close slip-stacked proximity, with an inter­planar separation of 3.101 (3) Å [ring centroid–centroid distance = 3.701 (3) Å].

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The mol­ecular structure of the title energetic compound, C8H6N4O8, is composed of two planar isoxazole rings and two near planar alkyl-nitrate groups (r.m.s deviation = 0.006 Å). In the crystal, the mol­ecule sits on an inversion center, thus Z′ = 0.5. The dihedral angle between the isoxazole ring and the nitrate group is 69.58 (8)°. van der Waals contacts dominate the inter­molecular inter­actions. Inversion-related rings are in close slip-stacked proximity, with an inter­planar separation of 3.101 (3) Å [centroid–centroid distance = 3.701 (3) Å]. The measured and calculated densities are in good agreement (1.585 versus 1.610 Mg m−3).

No MeSH data available.


Related in: MedlinePlus