Information card for entry 1552176

Structure parameters

• Formula: C21 H17 N3 O4
• Calculated formula: C21 H17 N3 O4
• SMILES: C1(=O)N(c2cccc3CCCN1c23)C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
• Title of publication: Directed C(sp3)‒H arylation of tryptophan: transformation of the directing group into an activated amide
• Authors of publication: Nicke, Lennart; Horx, Philip; Harms, Klaus; Geyer, Armin
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.5853 ± 0.0004 Å
• b: 7.0808 ± 0.0002 Å
• c: 14.4608 ± 0.0007 Å
• α: 90°
• β: 96.828 ± 0.004°
• γ: 90°
• Cell volume: 872.85 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No