Information card for entry 7152801

Structure parameters

• Formula: C27 H36 N4 O5 S
• Calculated formula: C27 H36 N4 O5 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)NC(C)C)Cc1ccccc1)C[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)c1ccccc1)C
• 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: 8.9964 ± 0.0004 Å
• b: 11.1739 ± 0.0004 Å
• c: 14.3314 ± 0.0006 Å
• α: 98.212 ± 0.003°
• β: 97.8 ± 0.004°
• γ: 91.098 ± 0.004°
• Cell volume: 1411.61 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No