Information card for entry 1513521

Structure parameters

• Formula: C28 H20 F N3 O4
• Calculated formula: C28 H20 F N3 O4
• SMILES: F[C@@]12[C@@H]3N(c4c2cccc4)C(=O)[C@H](N3C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)C1)Cc1ccccc1.F[C@]12[C@H]3N(c4c2cccc4)C(=O)[C@@H](N3C(=O)[C@H](N2C(=O)c3ccccc3C2=O)C1)Cc1ccccc1
• Title of publication: Double annulative cascade of tryptophan-containing peptides triggered by selectfluor.
• Authors of publication: Tréguier, Bret; Roche, Stéphane P
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 278 - 281
• a: 26.2768 ± 0.0009 Å
• b: 8.5963 ± 0.0003 Å
• c: 20.857 ± 0.0007 Å
• α: 90°
• β: 104.751 ± 0.002°
• γ: 90°
• Cell volume: 4556 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No