Information card for entry 2209146

Structure parameters

• Chemical name: 2-Hexylidene-3-methylsuccinic acid
• Formula: C11 H18 O4
• Calculated formula: C11 H18 O4
• SMILES: CC(C(=O)O)/C(=C\CCCCC)C(=O)O
• Title of publication: 2-Hexylidene-3-methylsuccinic acid
• Authors of publication: Xiao-Hong Liu; Fang Xu; Yong-Cheng Lin; Wing-Lai Chan; Zhong-Yuan Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2419 - o2420
• a: 6.7208 ± 0.0014 Å
• b: 9.488 ± 0.002 Å
• c: 10.139 ± 0.002 Å
• α: 85.994 ± 0.004°
• β: 89.221 ± 0.004°
• γ: 84.457 ± 0.004°
• Cell volume: 641.9 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes