Information card for entry 7227464

Structure parameters

• Formula: C20 H23 F N2 O2 S
• Calculated formula: C20 H23 F N2 O2 S
• SMILES: CC(C)(C)S(N[C@@H](c1ccccc1)[C@@]1(C(=O)N(c2ccccc12)C)F)=O
• Title of publication: Asymmetric synthesis of C‒F quaternary α-fluoro-β-amino-indolin-2-ones via Mannich addition reactions; facets of reactivity, structural generality and stereochemical outcome
• Authors of publication: Xie, Chen; Sha, Wanxing; Zhu, Yi; Han, Jianlin; Soloshonok, Vadim A.; Pan, Yi
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 5679
• a: 9.6264 ± 0.0004 Å
• b: 9.6264 ± 0.0004 Å
• c: 42.6146 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3949 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No