Information card for entry 7152800

Structure parameters

• Formula: C24 H31 N3 O4 S
• Calculated formula: C24 H31 N3 O4 S
• SMILES: S(=O)(=O)(N[C@@H](Cc1ccccc1)C(=O)NC(C)C)C[C@H]1N(CCC1)C(=O)c1ccccc1
• Title of publication: Conformational behaviour of peptides containing a 2-pyrrolidinemethanesulfonic acid (2PyMS) residue.
• Authors of publication: Grygorenko, Oleksandr O.; Zhersh, Sergey; Oliinyk, Bohdan V.; Shishkin, Oleg V.; Tolmachev, Andrey A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 975 - 983
• a: 12.3417 ± 0.0011 Å
• b: 12.3417 ± 0.0011 Å
• c: 28.361 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3741.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1571
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No