Information card for entry 2018912

Structure parameters

• Common name: di-3phenylpropylamino-gossypol
• Chemical name: 2,2'-Bis{1,6-dihydroxy-5-isopropyl-8-[(3-phenylpropylamino)methylidene]naphthalen-7-one}
• Formula: C48 H52 N2 O6
• Calculated formula: C48 H52 N2 O6
• SMILES: Oc1c(c(cc2c(c(O)c([O-])c(c12)/C=[NH+]/CCCc1ccccc1)C(C)C)C)c1c(O)c2c(c([O-])c(O)c(c2cc1C)C(C)C)/C=[NH+]/CCCc1ccccc1
• Title of publication: Di(phenylpropylamino)gossypol: a derivative of the dimeric natural product gossypol
• Authors of publication: Zelaya, Carlos A.; Stevens, Edwin D.; Dowd, Michael K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 439 - 443
• a: 11.9559 ± 0.0009 Å
• b: 29.079 ± 0.002 Å
• c: 11.6918 ± 0.0009 Å
• α: 90°
• β: 94.207 ± 0.001°
• γ: 90°
• Cell volume: 4053.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes