Information card for entry 2108201

Structure parameters

• Formula: C14 H16 N2 O2 S
• Calculated formula: C14 H16 N2 O2 S
• SMILES: N12C(=O)[C@@H](N(C(=O)[C@@H]1SCC2)C)Cc1ccccc1
• Title of publication: Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines
• Authors of publication: Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 1179 - 1193
• a: 7.743 ± 0.0002 Å
• b: 7.743 ± 0.0002 Å
• c: 43.5343 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2610.06 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes