Information card for entry 4519347

Structure parameters

• Formula: C24 H24 O4
• Calculated formula: C24 H24 O4
• SMILES: O(C)c1ccc(cc1)/C=C1/C(O)=C(C(=O)\C=C\c2ccc(OC)cc2)CCC1
• Title of publication: Hybrid Synthetic and Computational Study of an Optimized, Solvent-Free Approach to Curcuminoids
• Authors of publication: Stepanova, Valeria A.; Guerrero, Andres; Schull, Cullen; Christensen, Joshua; Trudeau, Claire; Cook, Joshua; Wolmutt, Kyle; Blochwitz, Jordan; Ismail, Abdelrahman; West, Joseph K.; Wheaton, Amelia M.; Guzei, Ilia A.; Yao, Bin; Kubatova, Alena
• Journal of publication: ACS Omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 7257 - 7277
• a: 10.6564 ± 0.0009 Å
• b: 7.937 ± 0.0007 Å
• c: 22.4894 ± 0.0014 Å
• α: 90°
• β: 97.249 ± 0.004°
• γ: 90°
• Cell volume: 1886.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.035
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No