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Mol-ecular and crystal structure of gossypol tetra-methyl ether with an unknown solvate.

Honkeldieva M, Talipov S, Mardanov R, Ibragimov B - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: L. (2015).Acta Cryst.C71, 9-18].

View Article: PubMed Central - HTML - PubMed

Affiliation: Institute of Bioorganic Chemistry, Mirzo-Ulughbek Str. 83, Tashkent, 100125, Uzbekistan.

ABSTRACT
The title compound, C34H38O8 (systematic name: 5,5'-diisopropyl-2,2',3,3'-tetra-meth-oxy-7,7'-dimethyl-2H,2'H-8,8'-bi-[naphtho-[1,8-bc]furan]-4,4'-diol), has been obtained from a gossypol solution in a mixture of dimethyl sulfate and methanol. The mol-ecule is situated on a twofold rotation axis, so the asymmetric unit contains one half-mol-ecule. In the mol-ecule, the hy-droxy groups are involved in intra-molecular O-H⋯O hydrogen bonds, and the two naphthyl fragments are inclined each to other by 83.8 (1)°. In the crystal, weak C-H⋯O and C-H⋯π inter-actions consolidate the packing, which exhibits channels with an approximate diameter of 6 Å extending along the c-axis direction. These channels are filled with highly disordered solvent mol-ecules, so their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek, A. L. (2015). Acta Cryst. C71, 9-18].

No MeSH data available.


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A portion of the crystal packing viewed approximately along the c axis.
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fig2: A portion of the crystal packing viewed approximately along the c axis.

Mentions: The packing of the title mol­ecules is shown in Fig. 2 ▸. Weak inter­molecular C—H⋯O and C—H⋯π inter­actions (Table 1 ▸) consolidate the crystal packing, which exhibits channels with a diameter of approximately 6 Å extending along the c-axis direction. These channels are similar to the channels previously reported in a dianhydro­gossypol crystal structure (Talipov et al., 2009 ▸). In the present structure, for each unit cell, the channels provide a void volume of 672 Å3 corres­ponding to 19% of the unit-cell volume. Highly disordered solvent mol­ecules, most probably water mol­ecules, occupy these voids in the crystal; their contribution to the scattering was removed with the SQUEEZE routine of the PLATON program (Spek, 2009 ▸, 2015 ▸).


Mol-ecular and crystal structure of gossypol tetra-methyl ether with an unknown solvate.

Honkeldieva M, Talipov S, Mardanov R, Ibragimov B - Acta Crystallogr E Crystallogr Commun (2015)

A portion of the crystal packing viewed approximately along the c axis.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384568&req=5

fig2: A portion of the crystal packing viewed approximately along the c axis.
Mentions: The packing of the title mol­ecules is shown in Fig. 2 ▸. Weak inter­molecular C—H⋯O and C—H⋯π inter­actions (Table 1 ▸) consolidate the crystal packing, which exhibits channels with a diameter of approximately 6 Å extending along the c-axis direction. These channels are similar to the channels previously reported in a dianhydro­gossypol crystal structure (Talipov et al., 2009 ▸). In the present structure, for each unit cell, the channels provide a void volume of 672 Å3 corres­ponding to 19% of the unit-cell volume. Highly disordered solvent mol­ecules, most probably water mol­ecules, occupy these voids in the crystal; their contribution to the scattering was removed with the SQUEEZE routine of the PLATON program (Spek, 2009 ▸, 2015 ▸).

Bottom Line: L. (2015).Acta Cryst.C71, 9-18].

View Article: PubMed Central - HTML - PubMed

Affiliation: Institute of Bioorganic Chemistry, Mirzo-Ulughbek Str. 83, Tashkent, 100125, Uzbekistan.

ABSTRACT
The title compound, C34H38O8 (systematic name: 5,5'-diisopropyl-2,2',3,3'-tetra-meth-oxy-7,7'-dimethyl-2H,2'H-8,8'-bi-[naphtho-[1,8-bc]furan]-4,4'-diol), has been obtained from a gossypol solution in a mixture of dimethyl sulfate and methanol. The mol-ecule is situated on a twofold rotation axis, so the asymmetric unit contains one half-mol-ecule. In the mol-ecule, the hy-droxy groups are involved in intra-molecular O-H⋯O hydrogen bonds, and the two naphthyl fragments are inclined each to other by 83.8 (1)°. In the crystal, weak C-H⋯O and C-H⋯π inter-actions consolidate the packing, which exhibits channels with an approximate diameter of 6 Å extending along the c-axis direction. These channels are filled with highly disordered solvent mol-ecules, so their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek, A. L. (2015). Acta Cryst. C71, 9-18].

No MeSH data available.


Related in: MedlinePlus