Information card for entry 1571187

Structure parameters

• Formula: C30 H28 N2 O4 S2
• Calculated formula: C30 H28 N2 O4 S2
• SMILES: S(Sc1c(N[C@@H](C(=O)OC)c2ccccc2)cccc1)c1ccccc1N[C@@H](c1ccccc1)C(=O)OC
• Title of publication: Scandium-catalyzed chemoselective carbene insertion into N-H over S-H: access to <i>o</i>-alkylamine-diaryl disulfides.
• Authors of publication: Sun, Haoyany; Pan, Junhong; Zhao, Wenying; Zhou, Tong; Song, Xizhong; Lin, Jun; Jin, Yi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 28
• Pages of publication: 3798 - 3801
• a: 8.2168 ± 0.0012 Å
• b: 12.1811 ± 0.0018 Å
• c: 28.132 ± 0.004 Å
• α: 90°
• β: 93.702 ± 0.005°
• γ: 90°
• Cell volume: 2809.8 ± 0.7 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.199
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No