Information card for entry 2013450

Structure parameters

• Common name: gossypol‒cyclododecanone (1/2)
• Chemical name: 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-diisopropyl-2,2'- binaphthalene-8,8'-dicarboxaldehyde‒cyclododecanone (1/2)
• Formula: C54 H74 O10
• Calculated formula: C54 H74 O10
• SMILES: Oc1c(c(cc2c(c(O)c(O)c(c12)C=O)C(C)C)C)c1c(O)c2c(c(O)c(O)c(c2cc1C)C(C)C)C=O.O=C1CCCCCCCCCCC1.O=C1CCCCCCCCCCC1
• Title of publication: The gossypol‒cyclododecanone (1<b>/</b>2) inclusion complex
• Authors of publication: Michael K. Dowd; Edwin D. Stevens
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o397 - o399
• a: 12.264 ± 0.0004 Å
• b: 14.4674 ± 0.0004 Å
• c: 15.1532 ± 0.0005 Å
• α: 82.108 ± 0.001°
• β: 89.206 ± 0.001°
• γ: 66.264 ± 0.001°
• Cell volume: 2435.32 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No