Information card for entry 8106738

Structure parameters

• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: OC(=O)[C@H](CC(=O)O)Cc1ccccc1
• Title of publication: The crystal structure of (S)-2-benzylsuccinic acid, C11H12O4
• Authors of publication: Zhang, Yun-Peng; Li, Bing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 975 - 976
• a: 9.922 ± 0.002 Å
• b: 9.96 ± 0.002 Å
• c: 10.967 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1083.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No