Information card for entry 4131333

Structure parameters

• Formula: C15 H22 O4
• Calculated formula: C15 H22 O4
• SMILES: O1C[C@@]2([C@H]([C@@]1(O)C[C@]13[C@@]2(OC(=O)C3)CC[C@H]1C)C)C.O1C[C@]2([C@@H]([C@]1(O)C[C@@]13[C@]2(OC(=O)C3)CC[C@@H]1C)C)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: 7.1807 ± 0.0005 Å
• b: 12.0511 ± 0.0009 Å
• c: 16.0115 ± 0.0013 Å
• α: 90°
• β: 101.718 ± 0.002°
• γ: 90°
• Cell volume: 1356.68 ± 0.18 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: 0.0644
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No