Information card for entry 1573580

Structure parameters

• Common name: 4-Chlorocurcumin
• Chemical name: 4-Chloro-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
• Formula: C21 H19 Cl O6
• Calculated formula: C21 H19 Cl O6
• SMILES: Cl/C(C(=O)/C=C/c1ccc(O)c(OC)c1)=C(\C=C\c1ccc(O)c(OC)c1)O
• Title of publication: 4-Chlorocurcumin
• Authors of publication: Pham, Phuong-Truc T.; Bader, Mamoun M.
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 1
• Pages of publication: x241243
• a: 16.752 ± 0.0003 Å
• b: 7.27831 ± 0.00016 Å
• c: 15.9369 ± 0.0003 Å
• α: 90°
• β: 100.013 ± 0.0017°
• γ: 90°
• Cell volume: 1913.53 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No