Information card for entry 2206229

Structure parameters

• Common name: gemfibrozil
• Chemical name: 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: OC(=O)C(C)(C)CCCOc1c(ccc(c1)C)C
• Title of publication: 5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid (gemfibrozil)
• Authors of publication: Bruni, Bruno; Coran, Silvia; Di Vaira, Massimo; Giannellini, Valerio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o1989 - o1991
• a: 14.861 ± 0.001 Å
• b: 7.364 ± 0.001 Å
• c: 27.948 ± 0.002 Å
• α: 90°
• β: 93.42 ± 0.01°
• γ: 90°
• Cell volume: 3053.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes