Information card for entry 2022279

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(3,4,5-trifluorobenzoate)
• Formula: C24 H14 F6 O4
• Calculated formula: C24 H14 F6 O4
• SMILES: O(C(=O)c1cc(F)c(F)c(F)c1)[C@@H]1[C@H](OC(=O)c2cc(F)c(F)c(F)c2)Cc2c(C1)cccc2
• Title of publication: Dibenzoate esters of <i>cis</i>-tetralin-2,3-diol as analogs of (‒)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates
• Authors of publication: Rutherford, Ryan Noboru; Ura, Shinji; Chan, Tak-Hang; Fukumoto, Kozo; Nishioka, Takanori; Renzetti, Andrea
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• a: 30.399 ± 0.01 Å
• b: 9.176 ± 0.003 Å
• c: 14.994 ± 0.005 Å
• α: 90°
• β: 97.204 ± 0.004°
• γ: 90°
• Cell volume: 4149 ± 2 ų
• Cell temperature: 193.4 K
• Ambient diffraction temperature: 193.4 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes