Information card for entry 2202473

Structure parameters

• Chemical name: 3,3-Bis(2-furylmethyl)-2-methyl-4-oxocyclohex-1-ene-1-carboxylic acid
• Formula: C18 H18 O5
• Calculated formula: C18 H18 O5
• SMILES: o1c(CC2(C(C(CCC2=O)C(=O)O)C)Cc2occc2)ccc1
• Title of publication: 3,3-Bis(2-furylmethyl)-2-methyl-4-oxocyclohex-1-ene-1-carboxylic acid
• Authors of publication: Ray, Jayanta Kumar; Mal, Sajal Kanti; Canle, L. M.; Santaballa, J. A.; Mahía, Jose
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1141 - o1142
• a: 7.125 ± 0.001 Å
• b: 8.798 ± 0.001 Å
• c: 25.625 ± 0.002 Å
• α: 90°
• β: 91.214 ± 0.001°
• γ: 90°
• Cell volume: 1606 ± 0.3 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: 0.0602
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No