Information card for entry 4034612

Structure parameters

• Formula: C19 H33 O7.5 S
• Calculated formula: C19 H33 O7.5 S
• SMILES: O.C1(=O)[C@H](CC(=O)[C@H](CCCCCCCCC[C@H](O1)C)O)SC[C@@H](O)C(=O)O
• Title of publication: Total Synthesis of Berkeleylactone A.
• Authors of publication: Ferko, Branislav; Zeman, Marián; Formica, Michele; Veselý, Sebastián; Doháňošová, Jana; Moncol, Ján; Olejníková, Petra; Berkeš, Dušan; Jakubec, Pavol; Dixon, Darren J.; Caletková, Ol'ga
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7159 - 7165
• a: 21.5846 ± 0.00002 Å
• b: 5.0243 ± 0.00001 Å
• c: 19.5658 ± 0.00002 Å
• α: 90°
• β: 98.775 ± 0.003°
• γ: 90°
• Cell volume: 2097.03 ± 0.018 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0202
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No