Information card for entry 2242182

Structure parameters

• Common name: Hydroxy-phenyl-acetic acid isopropyl ester
• Chemical name: Isopropyl 2-hydroxy-2-phenylacetate
• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: OC(c1ccccc1)C(=O)OC(C)C
• Title of publication: Crystal structure of isopropyl 2-hydroxy-2-phenylacetate: a pharmacopoeia reference standard
• Authors of publication: Isaiev, Ivan; Shishkina, Svitlana; Ukrainets, Igor; Bevz, Elena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 771 - 773
• a: 11.872 ± 0.003 Å
• b: 15.165 ± 0.004 Å
• c: 5.6079 ± 0.0011 Å
• α: 90°
• β: 91.41 ± 0.02°
• γ: 90°
• Cell volume: 1009.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1599
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2243
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes