Information card for entry 1555757

Structure parameters

• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• SMILES: O=C(Nc1c(cccc1C)C)C(N1c2ccccc2C(=O)C1=O)C(C)C
• Title of publication: Two-Step Route to Diverse N-Functionalized Peptidomimetic-like Isatins through an Oxidation/Intramolecular Oxidative-Amidation Cascade of Ugi Azide and Ugi Three-Component Reaction Products.
• Authors of publication: Foley, Christopher; Shaw, Arthur; Hulme, Christopher
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 4904 - 4907
• a: 8.5529 ± 0.0004 Å
• b: 9.1794 ± 0.0004 Å
• c: 12.3004 ± 0.0005 Å
• α: 75.507 ± 0.002°
• β: 77.927 ± 0.002°
• γ: 82.204 ± 0.002°
• Cell volume: 910.75 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No