Information card for entry 4516149

Structure parameters

• Formula: C26 H28 F N O S
• Calculated formula: C26 H28 F N O S
• SMILES: s1c2c(nc1c1cc(F)ccc1)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: 7.212 ± 0.004 Å
• b: 8.116 ± 0.004 Å
• c: 36.696 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2147.9 ± 1.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No