Information card for entry 4025552

Structure parameters

• Formula: C17 H28 N2 O5
• Calculated formula: C17 H28 N2 O5
• SMILES: N12[C@@H](CC[C@H]1[C@H](CC2=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Title of publication: Synthesis and Conformational Analysis of Bicyclic Extended Dipeptide Surrogates
• Authors of publication: Sujeewa Ranatunga; Wathsala Liyanage; Juan R. Del Valle
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5113 - 5125
• a: 10.7061 ± 0.0004 Å
• b: 6.0645 ± 0.0002 Å
• c: 14.7816 ± 0.0006 Å
• α: 90°
• β: 104.232 ± 0.002°
• γ: 90°
• Cell volume: 930.27 ± 0.06 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No