Information card for entry 2011121

Structure parameters

• Common name: 2-(2-methylbenzyl)malonic acid
• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: OC(=O)C(C(=O)O)Cc1c(cccc1)C
• Title of publication: Hydrogen bonds and C—H···O interactions in 2-(2-methylbenzyl)malonic acid at 150K
• Authors of publication: Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 853 - 854
• a: 11.3705 ± 0.0002 Å
• b: 9.7132 ± 0.0002 Å
• c: 19.0382 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102.65 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No