Information card for entry 1558418

Structure parameters

• Formula: C14 H26 O3
• Calculated formula: C14 H26 O3
• SMILES: O1C(CC[C@H]2OC([C@H](O)CC[C@]12C)(C)C)(C)C.O1C(CC[C@@H]2OC([C@@H](O)CC[C@@]12C)(C)C)(C)C
• Title of publication: Pnictogen-bonding catalysis: brevetoxin-type polyether cyclizations
• Authors of publication: Gini, Andrea; Paraja, Miguel; Galmés, Bartomeu; Besnard, Celine; Poblador-Bahamonde, Amalia I.; Sakai, Naomi; Frontera, Antonio; Matile, Stefan
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 5.84981 ± 0.00012 Å
• b: 15.5147 ± 0.0004 Å
• c: 14.8525 ± 0.0003 Å
• α: 90°
• β: 90.681 ± 0.002°
• γ: 90°
• Cell volume: 1347.89 ± 0.05 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No