Information card for entry 4516148

Structure parameters

• Formula: C28 H32 F N O2 S
• Calculated formula: C28 H32 F N O2 S
• SMILES: s1c2c(nc1c1cc(F)ccc1)CC[C@]1(C2=CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1OC(=O)C)C)C
• Title of publication: Hexafluoroisopropanol-Mediated Domino Reaction for the Synthesis of Thiazolo-androstenones: Potent Anticancer Agents.
• Authors of publication: Okolo, ChrisTina; Ali, Mohamad Akbar; Newman, Matthew; Chambers, Steven A.; Whitt, Jedidiah; Alsharif, Zakeyah A.; Day, Victor W.; Alam, Mohammad A.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 17991 - 18001
• a: 10.19 ± 0.008 Å
• b: 6.636 ± 0.005 Å
• c: 18.242 ± 0.014 Å
• α: 90°
• β: 104.79 ± 0.02°
• γ: 90°
• Cell volume: 1192.7 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No