Information card for entry 7054572

Structure parameters

• Formula: C19 H27 F N2 O4
• Calculated formula: C19 H27 F N2 O4
• SMILES: F[C@@]1(C(=O)N[C@@H](c2ccc(OC)cc2)C)[C@@H](CC1)NC(=O)OC(C)(C)C
• Title of publication: Conformational preferences in the β-peptide oligomers of cis-2-amino-1-fluorocyclobutane-1-carboxylic acid
• Authors of publication: Hassoun, Ammar; Grison, Claire M.; Guillot, Régis; Boddaert, Thomas; Aitken, David J.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3270
• a: 10.1585 ± 0.0004 Å
• b: 10.1585 ± 0.0004 Å
• c: 19.0174 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1962.5 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No