Information card for entry 4516084

Structure parameters

• Formula: C17 H16 O13
• Calculated formula: C17 H12 O13
• SMILES: O=C(O)c1c2c(OC(=O)c3c2c(=O)oc(C(=O)O)c3)c(O)c(O)c1.O=C(C)C.O.O
• Title of publication: Molecular Structure of the Photo-Oxidation Product of Ellagic Acid in Solution.
• Authors of publication: Tokutomi, Hisashi; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 11179 - 11183
• a: 19.3428 ± 0.0005 Å
• b: 6.4501 ± 0.0002 Å
• c: 28.2467 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3524.14 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2192
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No