Information card for entry 4038668

Structure parameters

• Formula: C42 H49 N5 O9
• Calculated formula: C42 H49 N5 O9
• SMILES: o1c(nnc1c1ccccc1)[C@H]1C(=O)N([C@@H](C(=O)NC(C)(C)C)c2cc(OC)ccc2OC[C@H]1CC(=O)OC)CCc1c2c([nH]c1)cccc2.O(C(=O)C)CC.o1c(nnc1c1ccccc1)[C@@H]1C(=O)N([C@H](C(=O)NC(C)(C)C)c2cc(OC)ccc2OC[C@@H]1CC(=O)OC)CCc1c2c([nH]c1)cccc2.O(C(=O)C)CC
• Title of publication: Divergent Strategy for Diastereocontrolled Synthesis of Small- and Medium-Ring Architectures
• Authors of publication: Srinivasulu, Vunnam; Schilf, Paul; Ibrahim, Saleh; Shehadi, Ihsan A.; Malik, Omar G.; Sieburth, Scott; Khanfar, Monther A.; Hamad, Mohamad; Abu-Yousef, Imad A.; Majdalawieh, Amin F.; Al-Tel, Taleb H.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 8.8554 ± 0.0004 Å
• b: 15.448 ± 0.0006 Å
• c: 15.7234 ± 0.0008 Å
• α: 87.963 ± 0.004°
• β: 76.295 ± 0.004°
• γ: 75.824 ± 0.003°
• Cell volume: 2025.48 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No