Information card for entry 4519346

Structure parameters

• Formula: C21 H20 O4
• Calculated formula: C21 H20 O4
• 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: 11.62 ± 0.004 Å
• b: 10.769 ± 0.003 Å
• c: 13.577 ± 0.005 Å
• α: 90°
• β: 98.985 ± 0.011°
• γ: 90°
• Cell volume: 1678.1 ± 1 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No