Information card for entry 1551890

Structure parameters

• Formula: C33 H26 O2 S
• Calculated formula: C33 H26 O2 S
• SMILES: c1(ccccc1)SC[C@H](c1ccccc1)CCOC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
• Title of publication: Visible-light excitation of iminium ions enables the enantioselective catalytic beta-alkylation of enals
• Authors of publication: Mattia Silvi; Charlie Verrier; Yannick P. Rey; Luca Buzzetti; Paolo Melchiorre
• Journal of publication: Nature Chemistry
• Year of publication: 2017
• Journal volume: 9
• Pages of publication: 868 - 873
• a: 29.4752 ± 0.0019 Å
• b: 8.8183 ± 0.0006 Å
• c: 37.823 ± 0.002 Å
• α: 90°
• β: 97.4465 ± 0.0018°
• γ: 90°
• Cell volume: 9748.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No