Information card for entry 4515882

Structure parameters

• Common name: 3C(alpha)
• Formula: C24 H28 O8
• Calculated formula: C24 H28 O8
• SMILES: O(c1cc2c(cc1O)[C@@H]([C@@H]([C@H]2c1cc(O)c(OC)cc1)C(=O)OCC)CC(=O)OCC)C.O(c1cc2c(cc1O)[C@H]([C@H]([C@@H]2c1cc(O)c(OC)cc1)C(=O)OCC)CC(=O)OCC)C
• Title of publication: Substituent Effect on the Formation of Arylindanes by Dimerization of Ferulic Acid and its Related Compounds.
• Authors of publication: Nomura, Eisaku; Noda, Takumi; Gomi, Daiki; Mori, Hajime
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 12746 - 12753
• a: 10.60195 ± 0.00019 Å
• b: 10.75301 ± 0.00019 Å
• c: 11.3032 ± 0.0002 Å
• α: 59.987 ± 0.001°
• β: 80.147 ± 0.001°
• γ: 88.894 ± 0.001°
• Cell volume: 1096.03 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No