Information card for entry 1545431

Structure parameters

• Formula: C11 H9.5 F1.5 O2 S
• Calculated formula: C11 H9.5 F1.5 O2 S
• SMILES: S1c2ccccc2[C@H](O)[C@@]2([C@@H]1c1ccccc1)CC[C@](SC(F)(F)F)(C2=O)C(=O)OC
• Title of publication: Enantioselective Squaramide-Catalyzed Trifluoromethylthiolation-Sulfur-Michael/Aldol Cascade Reaction: One-Pot Synthesis of CF3S-Containing Spiro Cyclopentanone-Thiochromanes.
• Authors of publication: Zhao, Bo-Liang; Du, Da-Ming
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1036 - 1039
• a: 9.239 ± 0.003 Å
• b: 9.369 ± 0.002 Å
• c: 13.014 ± 0.003 Å
• α: 69.214 ± 0.006°
• β: 85.843 ± 0.009°
• γ: 82.923 ± 0.011°
• Cell volume: 1044.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No