Information card for entry 1516148

Structure parameters

• Chemical name: (2R,3S)-ethyl 3-(1H-indol-3-yl)-2-(4-methylphenylsulfonamido)butanoate
• Formula: C21 H24 N2 O4 S
• Calculated formula: C21 H24 N2 O4 S
• SMILES: S(=O)(=O)(N[C@H]([C@H](c1c2c([nH]c1)cccc2)C)C(=O)OCC)c1ccc(C)cc1
• Title of publication: An efficient synthesis strategy to the core structure of 6-5-6-5-6-membered epipolythiodiketopiperazines.
• Authors of publication: Zipfel, Hannes F.; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2854 - 2857
• a: 11.639 ± 0.0007 Å
• b: 5.5765 ± 0.0003 Å
• c: 15.5447 ± 0.001 Å
• α: 90°
• β: 106.278 ± 0.003°
• γ: 90°
• Cell volume: 968.48 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0465
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No