Information card for entry 2008461

Structure parameters

• Common name: 3-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylbenzoic acid
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: OC(=O)c1cccc(c1C)CCC1OCCO1
• Title of publication: 3-[2-(1,3-Dioxolan-2-yl)ethyl]-2-methylbenzoic acid
• Authors of publication: Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 798 - 801
• a: 12.148 ± 0.002 Å
• b: 24.682 ± 0.002 Å
• c: 8.021 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2405 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for significantly intense reflections: 1.42
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No