Information card for entry 4038219

Structure parameters

• Common name: ta02
• Formula: C12 H17 N O2
• Calculated formula: C12 H17 N O2
• SMILES: O(C(=O)Nc1ccc(cc1)C)CCCC
• Title of publication: Pyridinyl Amide Ion Pairs as Lewis Base Organocatalysts.
• Authors of publication: Helberg, Julian; Ampßler, Torsten; Zipse, Hendrik
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 18.1807 ± 0.0006 Å
• b: 27.4981 ± 0.0007 Å
• c: 9.6395 ± 0.0002 Å
• α: 90°
• β: 102.021 ± 0.001°
• γ: 90°
• Cell volume: 4713.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No