Information card for entry 7159391

Structure parameters

• Formula: C22 H21 N3 O6 S
• Calculated formula: C22 H21 N3 O6 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)OCc1ccccc1)CNc1ccccc1)c1c(N(=O)=O)cccc1
• Title of publication: Catalyst- and solvent-free regioselective ring opening of aziridines with amines: application in the gram-scale synthesis of the α,β-diamino propionic derivative, aspergillomarasmine A.
• Authors of publication: Lin, Xing; Zhang, Dajun; Li, Jing; Zhang, Lei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 4977 - 4981
• a: 8.5856 ± 0.0001 Å
• b: 12.1115 ± 0.0001 Å
• c: 21.1498 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199.25 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No