Information card for entry 2022277

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis[3,4,5-tris(benzyloxy)benzoate]
• Formula: C66 H56 O10
• Calculated formula: C66 H56 O10
• 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: 13.574 ± 0.003 Å
• b: 13.829 ± 0.003 Å
• c: 14.657 ± 0.003 Å
• α: 79.013 ± 0.006°
• β: 87.544 ± 0.009°
• γ: 83.381 ± 0.008°
• Cell volume: 2682.3 ± 1 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: 0.0961
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes