Information card for entry 4027756

Structure parameters

• Formula: C18 H20 O6
• Calculated formula: C18 H20 O6
• SMILES: O(C(=O)C)[C@H]1[C@H](OC(=O)C)[C@@]2(O/C1=C\C#CC#CC)OCCCC2.O(C(=O)C)[C@@H]1[C@@H](OC(=O)C)[C@]2(O/C1=C\C#CC#CC)OCCCC2
• Title of publication: Synthesis of Stereoisomers of Artemisia and Chrysanthemum Bis(acetylenic) Enol Ether Spiroacetals
• Authors of publication: Boshen Wu; George C. Feast; Amber L. Thompson; Jeremy Robertson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10623 - 10630
• a: 9.3035 ± 0.0002 Å
• b: 9.3322 ± 0.0003 Å
• c: 19.7057 ± 0.0006 Å
• α: 90°
• β: 100.401 ± 0.003°
• γ: 90°
• Cell volume: 1682.78 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0425
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0112
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No