Information card for entry 4131335

Structure parameters

• Formula: C17 H24 O6
• Calculated formula: C17 H24 O6
• SMILES: O=C1OC[C@@]([C@@H]1C)(C)[C@]12OC(=O)C[C@]2(CC(=O)OC)[C@H](C)CC1.O=C1OC[C@]([C@H]1C)(C)[C@@]12OC(=O)C[C@@]2(CC(=O)OC)[C@@H](C)CC1
• Title of publication: Synthesis of (-)-11-O-Debenzoyltashironin: Neurotrophic Sesquiterpenes Cause Hyperexcitation.
• Authors of publication: Ohtawa, Masaki; Krambis, Michael J.; Cerne, Rok; Schkeryantz, Jeffrey M.; Witkin, Jeffrey M.; Shenvi, Ryan A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 28
• Pages of publication: 9637 - 9644
• a: 8.3454 ± 0.0003 Å
• b: 25.5444 ± 0.0008 Å
• c: 7.8491 ± 0.0002 Å
• α: 90°
• β: 102.146 ± 0.001°
• γ: 90°
• Cell volume: 1635.8 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.271
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No