Information card for entry 1502384

Structure parameters

• Formula: C33 H39 N O4 S2
• Calculated formula: C33 H39 N O4 S2
• SMILES: S1C2(SCCC1)[C@@H]1N([C@H]([C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)COCc1ccccc1)[C@@H]([C@@H]2O)C
• Title of publication: Synthesis of fully substituted polyhydroxylated pyrrolizidines via Cope-House cyclization.
• Authors of publication: Zhang, Wei; Sato, Kasumi; Kato, Atsushi; Jia, Yue-Mei; Hu, Xiang-Guo; Wilson, Francis X.; van Well, Renate; Horne, Graeme; Fleet, George W. J.; Nash, Robert J.; Yu, Chu-Yi
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4414 - 4417
• a: 8.7786 ± 0.0018 Å
• b: 14.075 ± 0.003 Å
• c: 24.58 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3037.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No