Information card for entry 7106286

Structure parameters

• Formula: C21 H20 O6
• Calculated formula: C21 H20 O6
• SMILES: Oc1c(OC)cc(C=CC(=O)/C=C(O)\C=C\c2ccc(O)c(OC)c2)cc1
• Title of publication: New polymorphs of curcumin
• Authors of publication: Palash Sanphui; N. Rajesh Goud; U. B. Rao Khandavilli; Sreenu Bhanoth; Ashwini Nangia
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5013
• a: 12.5676 ± 0.0011 Å
• b: 7.0425 ± 0.0006 Å
• c: 19.9582 ± 0.0018 Å
• α: 90°
• β: 94.987 ± 0.001°
• γ: 90°
• Cell volume: 1759.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No