Information card for entry 4519348

Structure parameters

• Formula: C19 H14 Cl2 O2
• Calculated formula: C19 H14 Cl2 O2
• 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: 5.08 ± 0.0011 Å
• b: 27.367 ± 0.008 Å
• c: 5.5795 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 775.7 ± 0.3 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• 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: No
• Has Fobs: No