Information card for entry 7117949

Structure parameters

• Formula: C27 H34 N2 O4
• Calculated formula: C27 H34 N2 O4
• SMILES: CC(C)(C)OC(=O)N1CC[C@@]1(c1ccccc1)C(=O)N1CC[C@@]1(c1ccccc1)C(O)(C)C.CC(C)(C)OC(=O)N1CC[C@]1(c1ccccc1)C(=O)N1CC[C@]1(c1ccccc1)C(O)(C)C
• Title of publication: Easy access to constrained peptidomimetics and 2,2-disubstituted azetidines by the unexpected reactivity profile of alpha-lithiated N-Boc-azetidines
• Authors of publication: Giovanna Parisi; Emanuela Capitanelli; Antonella Pierro; Giuseppe Romanazzi; Guy J. Clarkson; Leonardo Degennaro; Renzo Luisi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15588
• a: 15.0493 ± 0.0005 Å
• b: 6.6839 ± 0.0002 Å
• c: 24.3241 ± 0.001 Å
• α: 90°
• β: 100.495 ± 0.004°
• γ: 90°
• Cell volume: 2405.78 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No