Information card for entry 4519345

Structure parameters

• Formula: C24.94 H34.88 B3 Cl1.88 N2 O8
• Calculated formula: C24.939 H34.878 B3 Cl1.8774 N2 O8
• 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: 18.071 ± 0.003 Å
• b: 7.8493 ± 0.0016 Å
• c: 21.159 ± 0.003 Å
• α: 90°
• β: 101.232 ± 0.015°
• γ: 90°
• Cell volume: 2943.8 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No