Information card for entry 2104852

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1CCC2)Cc1ccccc1
• Title of publication: Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives
• Authors of publication: Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: 662 - 677
• a: 7.8134 ± 0.0003 Å
• b: 6.5487 ± 0.0002 Å
• c: 12.1725 ± 0.0004 Å
• α: 90°
• β: 95.0641 ± 0.0017°
• γ: 90°
• Cell volume: 620.41 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes