Information card for entry 4036347

Structure parameters

• Formula: C27 H48 N6 O5
• Calculated formula: C27 H39 N6 O5
• SMILES: O=C1N[C@H](C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](C(=O)N2[C@H](C(=O)N[C@@H]1CC(C)C)CCN2)CC(C)C)C(C)C
• Title of publication: Cis-Trans Conformational Analysis of δ-Azaproline in Peptides.
• Authors of publication: Duttagupta, Indranil; Misra, Debojyoti; Bhunya, Sourav; Paul, Ankan; Sinha, Surajit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10585 - 10604
• a: 4.9357 ± 0.0007 Å
• b: 22.117 ± 0.003 Å
• c: 27.42 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2993.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1853
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No