Information card for entry 2202743

Structure parameters

• Chemical name: 2-(2-furylmethyl)-1-methyl-3-oxocyclohexanecarboxylic acid
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: o1c(C[C@H]2[C@@](CCCC2=O)(C(=O)O)C)ccc1.o1c(C[C@@H]2[C@](CCCC2=O)(C(=O)O)C)ccc1
• Title of publication: 2-(2-Furylmethyl)-1-methyl-3-oxocyclohexanecarboxylic acid
• Authors of publication: Ray, Jayanta Kumar; Kanti Mal, Sajal; Canle L., M.; Santaballa, J. A.; Mahía, Jose
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o1050 - o1052
• a: 6.043 ± 0.001 Å
• b: 20.996 ± 0.001 Å
• c: 9.372 ± 0.001 Å
• α: 90°
• β: 91.912 ± 0.001°
• γ: 90°
• Cell volume: 1188.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes