Information card for entry 7150290

Structure parameters

• Formula: C21 H22 N2 O5
• Calculated formula: C21 H20 N2 O5
• SMILES: N1([C@@H](CCC1=O)C(=O)O)C[C@@H]1C(=O)N([C@H]1c1ccccc1)c1ccccc1.O
• Title of publication: A novel azetidinyl gamma-lactam based peptide with a preference for beta-turn conformation.
• Authors of publication: Basak, Amit; Ghosh, Subhash C.; Das, Amit K.; Bertolasi, Valerio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 22
• Pages of publication: 4050 - 4052
• a: 6.7593 ± 0.0005 Å
• b: 7.8597 ± 0.0006 Å
• c: 18.4268 ± 0.0014 Å
• α: 90°
• β: 90.99 ± 0.004°
• γ: 90°
• Cell volume: 978.8 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1237
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No