Information card for entry 2019638

Structure parameters

• Chemical name: (<i>S</i>)-6-Oxo-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid
• Formula: C11 H13 N O3 S
• Calculated formula: C11 H13 N O3 S
• SMILES: [C@H]1(CCCC(=O)N1Cc1ccsc1)C(=O)O
• Title of publication: Electronic structure, novel synthesis, and O—H···O and C—H···O interactions in two 6-oxopiperidine-2-carboxylic acid derivatives
• Authors of publication: Vrábel, Viktor; Sivý, Július; Šafář, Peter; Marchalín, Štefan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 817 - 822
• a: 7.956 ± 0.0004 Å
• b: 10.371 ± 0.0005 Å
• c: 13.8612 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1143.71 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes