Information card for entry 4514117

Structure parameters

• Formula: C22 H24 N2 O2 S
• Calculated formula: C22 H24 N2 O2 S
• SMILES: S(=O)(=O)(N1Cc2n(c3ccccc3c2[C@H](C1)C(=C)C)C)c1ccc(cc1)C
• Title of publication: Design and Enantioselective Synthesis of β-Vinyl Tryptamine Building Blocks for Construction of Privileged Chiral Indole Scaffolds
• Authors of publication: Lin, Tao-Yan; Wu, Hai-Hong; Feng, Jian-Jun; Zhang, Junliang
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Pages of publication: 4047
• a: 13.226 ± 0.003 Å
• b: 6.2835 ± 0.0015 Å
• c: 13.615 ± 0.003 Å
• α: 90°
• β: 92.018 ± 0.007°
• γ: 90°
• Cell volume: 1130.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No