Information card for entry 8102480

Structure parameters

• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: O=C(O)CC(CC(=O)O)c1ccccc1
• Title of publication: Refinement of crystal structure of b-phenylglutaric acid, C11H12O4
• Authors of publication: Xiaochuan Li; Woo Taik Lim; Sung-Hoon Kim; Young-A Son
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 491
• a: 10.469 ± 0.002 Å
• b: 7.153 ± 0.0014 Å
• c: 26.363 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1974.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0736
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.76999 Å
• Diffraction radiation type: SynchrotronRadiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No