Information card for entry 4034816

Structure parameters

• Formula: C17 H20 F N3 O3
• Calculated formula: C17 H20 F N3 O3
• SMILES: Fc1ccc([C@@H]2N(C(=O)CN3[C@H]2C(=O)NCCC3=O)CCC)cc1.Fc1ccc([C@H]2N(C(=O)CN3[C@@H]2C(=O)NCCC3=O)CCC)cc1
• Title of publication: Bicyclic Piperazine Mimetics of the Peptide β-Turn Assembled via the Castagnoli-Cushman Reaction.
• Authors of publication: Usmanova, Liliia; Dar'in, Dmitry; Novikov, Mikhail S.; Gureev, Maxim; Krasavin, Mikhail
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5859 - 5868
• a: 6.8496 ± 0.0003 Å
• b: 10.139 ± 0.0004 Å
• c: 12.0844 ± 0.0004 Å
• α: 89.339 ± 0.003°
• β: 77.612 ± 0.003°
• γ: 80.243 ± 0.003°
• Cell volume: 807.57 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No