Information card for entry 7152218

Structure parameters

• Formula: C17 H28 N2 O3
• Calculated formula: C17 H28 N2 O3
• SMILES: O=C1N[C@H]([C@@H](N2C(=O)C=C(OC(C)(C)C)[C@@H]2CC(C)C)C1)C
• Title of publication: Omegatides: constrained analogs of peptide primary sequence.
• Authors of publication: Fedoseyenko, Dmytro; Raghuraman, Arjun; Ko, Eunhwa; Burgess, Kevin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 921 - 924
• a: 5.6765 ± 0.0004 Å
• b: 10.5601 ± 0.0009 Å
• c: 15.2326 ± 0.0011 Å
• α: 80.631 ± 0.007°
• β: 85.199 ± 0.005°
• γ: 75.014 ± 0.005°
• Cell volume: 869.46 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No