Information card for entry 4516150

Structure parameters

• Formula: C26 H28 Br N O S
• Calculated formula: C26 H28 Br N O S
• SMILES: Brc1ccc(c2sc3c(n2)CC[C@]2(C3=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C)cc1
• 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: 9.5976 ± 0.0012 Å
• b: 37.906 ± 0.004 Å
• c: 55.277 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20110 ± 4 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: 0.1524
• Residual factor for significantly intense reflections: 0.1354
• Weighted residual factors for significantly intense reflections: 0.3398
• Weighted residual factors for all reflections included in the refinement: 0.353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No