Information card for entry 7151158

Structure parameters

• Formula: C20 H24 Cl3 N O5 S
• Calculated formula: C20 H24 Cl3 N O5 S
• SMILES: ClC(Cl)(Cl)COC(=O)N1[C@@H]2CC(=O)[C@H](S(=O)(=O)c3ccccc3)[C@]1(CC2)CCCC.ClC(Cl)(Cl)COC(=O)N1[C@H]2CC(=O)[C@@H](S(=O)(=O)c3ccccc3)[C@@]1(CC2)CCCC
• Title of publication: Synthetic approaches to the polycyclic alkaloid stemofoline.
• Authors of publication: Baylis, Alison M.; Davies, Michael P. H.; Thomas, Eric J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 3139 - 3155
• a: 10.716 ± 0.001 Å
• b: 20.066 ± 0.002 Å
• c: 10.835 ± 0.001 Å
• α: 90°
• β: 91.767 ± 0.009°
• γ: 90°
• Cell volume: 2328.7 ± 0.4 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.0956
• Goodness-of-fit parameter for significantly intense reflections: 3.081
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No