Information card for entry 2104249

Structure parameters

• Chemical name: (RS)-2-phenylbutyric acid
• Formula: C10 H12 O2
• Calculated formula: C10 H12 O2
• SMILES: C(=O)(C(CC)c1ccccc1)O
• Title of publication: Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide
• Authors of publication: Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: 780 - 790
• a: 9.1724 ± 0.0018 Å
• b: 7.185 ± 0.0014 Å
• c: 27.407 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1806.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No