Information card for entry 4034820

Structure parameters

• Formula: C24 H21 F2 N3 O3
• Calculated formula: C24 H21 F2 N3 O3
• SMILES: Fc1ccc(N2C(=O)CN[C@@H](C(=O)Nc3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1.Fc1ccc(N2C(=O)CN[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)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: 13.223 ± 0.0003 Å
• b: 13.84641 ± 0.00019 Å
• c: 13.2855 ± 0.0003 Å
• α: 90°
• β: 118.705 ± 0.003°
• γ: 90°
• Cell volume: 2133.52 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No