Information card for entry 7153798

Structure parameters

• Formula: C21 H24 F N O2 S
• Calculated formula: C21 H24 F N O2 S
• SMILES: c12ccccc1C[C@H](C2=O)[C@](C)(c1ccc(cc1)F)NS(C(C)(C)C)=O
• Title of publication: Highly efficient and generalized asymmetric synthesis of quaternary stereogenic carbon-containing β-amino indanones/indanoles via Mannich-type additions between 1-indanones and N-tert-butanesulfinylketimines.
• Authors of publication: Wu, Lingmin; Xie, Chen; Mei, Haibo; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 26
• Pages of publication: 4620 - 4627
• a: 16.1494 ± 0.0015 Å
• b: 16.1494 ± 0.0015 Å
• c: 15.1345 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3418.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No