Information card for entry 2022281

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(4-methoxybenzoate)
• Formula: C26 H24 O6
• Calculated formula: C26 H24 O6
• SMILES: O([C@H]1[C@@H](OC(=O)c2ccc(OC)cc2)Cc2c(cccc2)C1)C(=O)c1ccc(OC)cc1
• 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: 9.033 ± 0.003 Å
• b: 6.427 ± 0.002 Å
• c: 37.08 ± 0.014 Å
• α: 90°
• β: 91.948 ± 0.007°
• γ: 90°
• Cell volume: 2151.4 ± 1.3 ų
• Cell temperature: 193.4 K
• Ambient diffraction temperature: 193.4 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes