Information card for entry 2233558

Structure parameters

• Chemical name: 2,6,6-Trimethylcyclohex-2-enecarboxylic acid
• Formula: C10 H16 O2
• Calculated formula: C10 H16 O2
• SMILES: O=C(O)C1C(=CCCC1(C)C)C
• Title of publication: 2,6,6-Trimethylcyclohex-2-enecarboxylic acid
• Authors of publication: Parthasarathy, Rajasekaran; Jenniefer, Samson Jegan; Thomas Muthiah, Packianathan; Sulochana, Nagarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o536
• a: 7.6817 ± 0.0001 Å
• b: 10.4137 ± 0.0002 Å
• c: 13.4421 ± 0.0002 Å
• α: 90°
• β: 112.924 ± 0.001°
• γ: 90°
• Cell volume: 990.38 ± 0.03 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes