Information card for entry 1567644

Structure parameters

• Formula: C14 H26 O3
• Calculated formula: C14 H26 O3
• SMILES: O1C(C)(C)[C@H](O)CC[C@@]2(OC(CC[C@@H]12)(C)C)C.O1C(C)(C)[C@@H](O)CC[C@]2(OC(CC[C@H]12)(C)C)C
• Title of publication: Decoded fingerprints of hyperresponsive, expanding product space: polyether cascade cyclizations as tools to elucidate supramolecular catalysis
• Authors of publication: Chen, Hao; Li, Tian-Ren; Sakai, Naomi; Besnard, Celine; Guénée, Laure; Pupier, Marion; Viger-Gravel, Jasmine; Tiefenbacher, Konrad; Matile, Stefan
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 35
• Pages of publication: 10273 - 10280
• a: 5.8614 ± 0.0002 Å
• b: 15.5412 ± 0.0007 Å
• c: 14.8746 ± 0.0007 Å
• α: 90°
• β: 90.764 ± 0.004°
• γ: 90°
• Cell volume: 1354.85 ± 0.1 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 119.99 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No