Information card for entry 4034611

Structure parameters

• Formula: C19 H32 O7 S
• Calculated formula: C19 H32 O7 S
• SMILES: S([C@H]1C(=O)O[C@@H](CCCCCCCCC[C@H](O)C(=O)C1)C)C[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: 10.6364 ± 0.0002 Å
• b: 5.2321 ± 0.0001 Å
• c: 18.8702 ± 0.0003 Å
• α: 90°
• β: 103.104 ± 0.001°
• γ: 90°
• Cell volume: 1022.79 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No