Information card for entry 7159443

Structure parameters

• Formula: C16 H22 O3
• Calculated formula: C16 H22 O3
• SMILES: C1(COC1)(OC1CCCCC1)c1ccc(cc1)OC
• Title of publication: Synthesis of oxetane and azetidine ethers as ester isosteres by Brønsted acid catalysed alkylation of alcohols with 3-aryl-oxetanols and 3-aryl-azetidinols.
• Authors of publication: Saejong, Peerawat; Rojas, Juan J.; Denis, Camille; White, Andrew J. P.; Voisin-Chiret, Anne Sophie; Choi, Chulho; Bull, James A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 27
• Pages of publication: 5553 - 5559
• a: 10.7892 ± 0.0005 Å
• b: 17.3283 ± 0.0006 Å
• c: 8.0868 ± 0.0003 Å
• α: 90°
• β: 110.601 ± 0.004°
• γ: 90°
• Cell volume: 1415.22 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0592
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No