Information card for entry 2238819

Structure parameters

• Common name: di-benzylaminogossypol
• Chemical name: 2,2'-Bis{8-[(benzylamino)methylidene]-1,6-dihydroxy-5-isopropyl-8-[(benzylamino)methylidene]-3-methylnaphthalen-7(8<i>H</i>)-one}
• Formula: C44 H44 N2 O6
• Calculated formula: C44 H44 N2 O6
• SMILES: CC(C1=C(O)C(=O)/C(=C\NCc2ccccc2)c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NCc1ccccc1)C(=O)C(=C2C(C)C)O)C
• Title of publication: 2,2'-Bis{8-[(benzylamino)methylidene]-1,6-dihydroxy-5-isopropyl-3-methylnaphthalen-7(8<i>H</i>)-one}
• Authors of publication: Hakberdiev, Shukhrat M.; Talipov, Samat A.; Dalimov, Davranbek N.; Ibragimov, Bakhtiyar T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1626 - o1627
• a: 9.8118 ± 0.0008 Å
• b: 29.014 ± 0.002 Å
• c: 25.5854 ± 0.0017 Å
• α: 90°
• β: 90.196 ± 0.006°
• γ: 90°
• Cell volume: 7283.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No