Information card for entry 4518917

Structure parameters

• Chemical name: 4-nitrobenzyl ((2S,3S,4S,6R)-6-((tert-butyldimethylsilyl)oxy)-3-(((2S,4S,5R,6S)-4-((tert-butyldimethylsilyl)oxy)-4,6-dimethyl-5-((((4-nitrobenzyl)oxy)carbonyl)amino)tetrahydro-2H-pyran-2-yl)oxy)-2,4-dimethyltetrahydro-2H-pyran-4-yl)carbamate
• Formula: C42 H66 N4 O13 Si2
• Calculated formula: C42 H66 N4 O13 Si2
• SMILES: [Si](O[C@]1(C[C@@H](O[C@H]([C@H]1NC(=O)OCc1ccc(N(=O)=O)cc1)C)O[C@H]1[C@@](NC(=O)OCc2ccc(N(=O)=O)cc2)(C[C@H](O[C@H]1C)O[Si](C)(C)C(C)(C)C)C)C)(C)(C)C(C)(C)C
• Title of publication: Synthesis and Cytotoxic Evaluation of Arimetamycin A and Its Daunorubicin and Doxorubicin Hybrids
• Authors of publication: Huseman, Eric D.; Byl, Jo Ann W.; Chapp, Scott M.; Schley, Nathan D.; Osheroff, Neil; Townsend, Steven D.
• Journal of publication: ACS Central Science
• Year of publication: 2021
• a: 8.02112 ± 0.00011 Å
• b: 11.95004 ± 0.00014 Å
• c: 24.8127 ± 0.0004 Å
• α: 90°
• β: 94.4773 ± 0.0013°
• γ: 90°
• Cell volume: 2371.11 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No