Information card for entry 4035962

Structure parameters

• Formula: C24 H39 N2 O6 P S
• Calculated formula: C24 H39 N2 O6 P S
• SMILES: P(=O)(OC(C)C)(OC(C)C)[C@H](NS(C(C)(C)C)=O)c1cn(C(=O)OC(C)(C)C)c2c1cccc2
• Title of publication: Enantioselective α-Aminophosphonate Functionalization of Indole Ring through an Organocatalyzed Friedel-Crafts Reaction.
• Authors of publication: Maestro, Aitor; Martinez de Marigorta, Edorta; Palacios, Francisco; Vicario, Javier
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 1094 - 1102
• a: 5.75922 ± 0.00014 Å
• b: 24.0052 ± 0.0005 Å
• c: 10.1828 ± 0.0002 Å
• α: 90°
• β: 104.555 ± 0.002°
• γ: 90°
• Cell volume: 1362.6 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No