Information card for entry 2016730

Structure parameters

• Chemical name: pyridinium [hydrogen bis(<i>rac</i>-3-benzoyl-2-methylpropionate)]
• Formula: C27 H29 N O6
• Calculated formula: C27 H29 N O6
• SMILES: C(=O)(C(C)CC(=O)c1ccccc1)O.[nH+]1ccccc1.C(=O)(C(C)CC(=O)c1ccccc1)[O-]
• 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: 25.759 ± 0.006 Å
• b: 10.172 ± 0.002 Å
• c: 9.776 ± 0.002 Å
• α: 90°
• β: 96.34 ± 0.02°
• γ: 90°
• Cell volume: 2545.8 ± 0.9 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes