Information card for entry 2022280

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis[4-(benzyloxy)benzoate]
• Formula: C38 H32 O6
• Calculated formula: C38 H32 O6
• SMILES: O(C(=O)c1ccc(OCc2ccccc2)cc1)[C@@H]1[C@H](OC(=O)c2ccc(OCc3ccccc3)cc2)Cc2ccccc2C1
• 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: 10.239 ± 0.004 Å
• b: 13.056 ± 0.005 Å
• c: 23.923 ± 0.009 Å
• α: 86.992 ± 0.011°
• β: 89.198 ± 0.01°
• γ: 73.621 ± 0.006°
• Cell volume: 3064 ± 2 ų
• Cell temperature: 193.4 K
• Ambient diffraction temperature: 193.4 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: 0.093
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes