Information card for entry 2243930

Structure parameters

• Chemical name: 1-[<i>N</i>-(4-methylphenyl)-<i>N</i>-(methylsulfonyl)alanyl]piperidine-4-carboxylic acid
• Formula: C17 H24 N2 O5 S
• Calculated formula: C17 H24 N2 O5 S
• SMILES: S(=O)(=O)(N(C(C(=O)N1CCC(CC1)C(=O)O)C)c1ccc(cc1)C)C
• Title of publication: Crystal structures of two alanylpiperidine analogues
• Authors of publication: Mambourg, Kalina; Tumanov, Nikolay; Henon, Gilles; Lanners, Steve; Garcia-Ladona, Javier; Wouters, Johan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 11
• a: 12.1013 ± 0.0002 Å
• b: 12.3092 ± 0.0002 Å
• c: 12.4348 ± 0.0003 Å
• α: 90°
• β: 100.546 ± 0.002°
• γ: 90°
• Cell volume: 1820.97 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes