Information card for entry 2022282

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(2,4,6-trifluorobenzoate)
• Formula: C24 H14 F6 O4
• Calculated formula: C24 H14 F6 O4
• SMILES: Fc1c(C(=O)O[C@@H]2[C@H](OC(=O)c3c(F)cc(F)cc3F)Cc3c(C2)cccc3)c(F)cc(F)c1
• 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: 23.308 ± 0.01 Å
• b: 7.132 ± 0.003 Å
• c: 27.253 ± 0.009 Å
• α: 90°
• β: 112.62 ± 0.03°
• γ: 90°
• Cell volume: 4182 ± 3 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: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes