Information card for entry 2201976

Structure parameters

• Chemical name: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid
• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• SMILES: OC(C(=O)O)(c1ccccc1)C1CCCC1
• Title of publication: 2-Cyclopentyl-2-hydroxy-2-phenylacetic acid, a pseudosymmetric crystal structure with space group <i>Pna</i>2~1~ and <i>Z</i>' = 2
• Authors of publication: Bats, Jan W.; Walter, Martin; Noe, Christian R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o72 - o74
• a: 11.1981 ± 0.0014 Å
• b: 8.4864 ± 0.0015 Å
• c: 23.853 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2266.8 ± 0.6 ų
• Cell temperature: 142 ± 2 K
• Ambient diffraction temperature: 142 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes