Information card for entry 4033462

Structure parameters

• Formula: C14 H14 F N O2 S
• Calculated formula: C14 H14 F N O2 S
• SMILES: [C@H](C1=C(C)NC(=S)O1)(c1c(cccc1)F)CC(=O)C
• Title of publication: Organocatalyzed Asymmetric Vinylogous Addition of Oxazole-2(3H)-thiones to α,β-Unsaturated Ketones: An Additive-Free Approach for Diversification of Heterocyclic Scaffold.
• Authors of publication: Silva, Sandrina; Matsuo, Bianca T.; da Silva, Rodrigo C.; Pozzi, Lucas V.; Correa, Arlene G.; Rollin, Patrick; Zukerman-Schpector, Julio; Ferreira, Marco A. B.; Paixão, Márcio W
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1701 - 1716
• a: 9.0004 ± 0.0007 Å
• b: 16.388 ± 0.001 Å
• c: 9.7835 ± 0.0008 Å
• α: 90°
• β: 90.926 ± 0.003°
• γ: 90°
• Cell volume: 1442.86 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No