Information card for entry 4131334

Structure parameters

• Formula: C17 H27 N O3
• Calculated formula: C17 H27 N O3
• SMILES: O=C1[C@@H]([C@](C2=CC[C@@H]([C@@]2(CC(=O)N(C)C)C1)C)(C)CO)C.O=C1[C@H]([C@@](C2=CC[C@H]([C@]2(CC(=O)N(C)C)C1)C)(C)CO)C
• 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: 7.8097 ± 0.0003 Å
• b: 9.8942 ± 0.0004 Å
• c: 11.084 ± 0.0004 Å
• α: 114.01 ± 0.001°
• β: 92.225 ± 0.001°
• γ: 94.556 ± 0.001°
• Cell volume: 777.51 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No