Information card for entry 2022278

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(3,4,5-trimethoxybenzoate)
• Formula: C30 H32 O10
• Calculated formula: C30 H32 O10
• SMILES: O(c1cc(cc(OC)c1OC)C(=O)O[C@@H]1Cc2c(cccc2)C[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1)C
• 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: 12.147 ± 0.008 Å
• b: 20.697 ± 0.013 Å
• c: 12.702 ± 0.009 Å
• α: 90°
• β: 117.432 ± 0.005°
• γ: 90°
• Cell volume: 2834 ± 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: 0.1139
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes