Information card for entry 2019637

Structure parameters

• Chemical name: (<i>S</i>)-6-Oxo-1-(thiophen-2-ylmethyl)piperidine-2-carboxylic acid
• Formula: C11 H13 N O3 S
• Calculated formula: C11 H13 N O3 S
• 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: 5.3473 ± 0.0011 Å
• b: 13.073 ± 0.002 Å
• c: 8.408 ± 0.005 Å
• α: 90°
• β: 103.88 ± 0.03°
• γ: 90°
• Cell volume: 570.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes