Information card for entry 7115368

Structure parameters

• Formula: C16 H31 N3 O4
• Calculated formula: C16 H31 N3 O4
• SMILES: CC(C)C[C@H]([NH3+])C(=O)NCC1(COC1)N[C@H](C(=O)[O-])[C@H](CC)C
• Title of publication: Synthesis and structure of oxetane containing tripeptide motifs
• Authors of publication: Nicola H. Powell; Guy J. Clarkson; Rebecca Notman; Piotr Raubo; Nathaniel G. Martin; Michael Shipman
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8797
• a: 8.5557 ± 0.0002 Å
• b: 14.0932 ± 0.0005 Å
• c: 16.307 ± 0.0004 Å
• α: 77.134 ± 0.003°
• β: 81.935 ± 0.002°
• γ: 80.958 ± 0.002°
• Cell volume: 1881.71 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No