Information card for entry 4034818

Structure parameters

• Formula: C26 H23 N3 O4
• Calculated formula: C26 H23 N3 O4
• SMILES: O(c1ccc(N2C(=O)[C@@H]3N(CC(=O)N([C@@H]3c3ccccc3)c3ccccc3)C(=O)C2)cc1)C.O(c1ccc(N2C(=O)[C@H]3N(CC(=O)N([C@H]3c3ccccc3)c3ccccc3)C(=O)C2)cc1)C
• 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: 13.6746 ± 0.0002 Å
• b: 17.7585 ± 0.0003 Å
• c: 8.82977 ± 0.00016 Å
• α: 90°
• β: 98.9764 ± 0.0017°
• γ: 90°
• Cell volume: 2117.96 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No