Information card for entry 4027635

Structure parameters

• Common name: Pactamycate Ethanol Solvate
• Formula: C28 H37 N3 O9
• Calculated formula: C28 H37 N3 O9
• SMILES: O=C1O[C@H]([C@]2(N1)[C@@H](N)[C@H](Nc1cc(ccc1)C(=O)C)[C@@](O)([C@@]2(O)C)COC(=O)c1c(O)cccc1C)C.OCC
• Title of publication: Total Synthesis of Pactamycin and Pactamycate: A Detailed Account
• Authors of publication: Stephen Hanessian; Ramkrishna Reddy Vakiti; Stéphane Dorich; Shyamapada Banerjee; Benoît Deschênes-Simard
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9458 - 9472
• a: 7.521 ± 0.0003 Å
• b: 7.9161 ± 0.0003 Å
• c: 12.1346 ± 0.0004 Å
• α: 80.898 ± 0.002°
• β: 72.304 ± 0.002°
• γ: 87.498 ± 0.002°
• Cell volume: 679.6 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No