Information card for entry 2240408

Structure parameters

• Common name: Gossypol hemiacetal tetramethyl ether
• Chemical name: 5,5'-Diisopropyl-2,2',3,3'-tetramethoxy-7,7'-dimethyl-2<i>H</i>,2'<i>H</i>-8,8'-bi[naphtho[1,8-<i>bc</i>]furan]-4,4'-diol
• Formula: C34 H38 O8
• Calculated formula: C34 H38 O8
• SMILES: c12c(c(cc3c(c(c(c(c13)[C@@H](O2)OC)OC)O)C(C)C)C)c1c2c3c(c(c(c(c3cc1C)C(C)C)O)OC)[C@@H](O2)OC.c12c(c(cc3c(c(c(c(c13)[C@H](O2)OC)OC)O)C(C)C)C)c1c2c3c(c(c(c(c3cc1C)C(C)C)O)OC)[C@H](O2)OC
• Title of publication: Molecular and crystal structure of gossypol tetramethyl ether with an unknown solvate
• Authors of publication: Honkeldieva, Muhabbat; Talipov, Samat; Mardanov, Rustam; Ibragimov, Bakhtiyar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 184 - 187
• a: 19.7086 ± 0.0005 Å
• b: 20.3099 ± 0.0007 Å
• c: 8.8443 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3540.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes