Information card for entry 4516151

Structure parameters

• Formula: C26 H28 F N O S
• Calculated formula: C26 H28 F N O S
• SMILES: s1c2c(nc1c1ccc(F)cc1)CC[C@]1(C2=CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1=O)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: 9.603 ± 0.002 Å
• b: 7.0203 ± 0.0016 Å
• c: 15.771 ± 0.004 Å
• α: 90°
• β: 93.616 ± 0.003°
• γ: 90°
• Cell volume: 1061.1 ± 0.4 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: 0.0686
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No