Information card for entry 4131330

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: 6.8534 ± 0.0005 Å
• b: 7.5227 ± 0.0005 Å
• c: 14.8874 ± 0.0011 Å
• α: 82.243 ± 0.002°
• β: 87.87 ± 0.002°
• γ: 64.183 ± 0.001°
• Cell volume: 684.4 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No