Information card for entry 2016728

Structure parameters

• Chemical name: <i>rac</i>-3-benzoyl-2-methylpropionic acid
• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: 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: 14.951 ± 0.003 Å
• b: 6.0452 ± 0.0009 Å
• c: 22.935 ± 0.004 Å
• α: 90°
• β: 101.201 ± 0.017°
• γ: 90°
• Cell volume: 2033.4 ± 0.6 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes