Information card for entry 2241697

Structure parameters

• Chemical name: 16-Ferrocenylmethyl-3β-hydroxyestra-1,3,5(10)-trien-17-one dimethyl sulfoxide monosolvate
• Formula: C31 H38 Fe O3 S
• Calculated formula: C31 H38 Fe O3 S
• SMILES: [Fe]12345678([cH]9[cH]4[cH]2[c]3([cH]19)C[C@@H]1C(=O)[C@@]2([C@H]([C@@H]3CCc4c(ccc(O)c4)[C@H]3CC2)C1)C)[cH]1[cH]5[cH]7[cH]6[cH]81.S(=O)(C)C
• Title of publication: Crystal structure of 16-ferrocenylmethyl-3β-hydroxyestra-1,3,5(10)-trien-17-one: a potential chemotherapeutic drug
• Authors of publication: Carmona-Negrón, José A.; Flores-Rivera, Mariola M.; Díaz-Reyes, Zaibeth; Moore, Curtis E.; Rheigold, Arnold L.; Meléndez, Enrique
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 868 - 871
• a: 7.4178 ± 0.0012 Å
• b: 11.2436 ± 0.0015 Å
• c: 16.116 ± 0.0018 Å
• α: 90°
• β: 93.148 ± 0.004°
• γ: 90°
• Cell volume: 1342.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No