Information card for entry 2016731

Structure parameters

• Chemical name: pyrrolidinium <i>rac</i>-3-benzoyl-2-methylpropionate <i>rac</i>-3-benzoyl-2-methylpropionic acid
• Formula: C26 H33 N O6
• Calculated formula: C26 H33 N O6
• SMILES: [O-]C(=O)C(C)CC(=O)c1ccccc1.OC(=O)C(C)CC(=O)c1ccccc1.[NH2+]1CCCC1
• Title of publication: <i>rac</i>-3-Benzoyl-2-methylpropionic acid and its organic salts: possibilities of Yang photocyclization in crystals
• Authors of publication: Bakowicz, Julia; Turowska-Tyrk, Ilona
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o437 - o440
• a: 26.249 ± 0.009 Å
• b: 9.556 ± 0.003 Å
• c: 9.869 ± 0.003 Å
• α: 90°
• β: 95.32 ± 0.03°
• γ: 90°
• Cell volume: 2464.8 ± 1.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1725
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes