Information card for entry 8101726

Structure parameters

• Common name: phenoxy-2-acetic 2,4-dimethyl acid
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: O=C(O)COc1c(cc(cc1)C)C
• Title of publication: Crystal structure of 2,4-dimethyl-phenoxy-2-acetic acid, C~10~H~12~O~3~
• Authors of publication: Adohi-Krou, A.; Coulibaly, V.; Sissouma, D.; Tenon, A. J.; Porcher, F.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 157 - 158
• a: 5.117 ± 0.005 Å
• b: 8.054 ± 0.005 Å
• c: 11.9 ± 0.005 Å
• α: 75.44 ± 0.005°
• β: 80.553 ± 0.005°
• γ: 78.135 ± 0.005°
• Cell volume: 461.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No