Information card for entry 4033752

Structure parameters

• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: O1CC(OCC1)c1ccc(cc1)C(=O)c1ccccc1
• Title of publication: Metal-Free Regioselective Cross Dehydrogenative Coupling of Cyclic Ethers and Aryl Carbonyls.
• Authors of publication: Mane, Kishor D.; Mukherjee, Anagh; Vanka, Kumar; Suryavanshi, Gurunath
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 2039 - 2047
• a: 11.8124 ± 0.0004 Å
• b: 10.593 ± 0.0004 Å
• c: 11.7212 ± 0.0004 Å
• α: 90°
• β: 115.715 ± 0.001°
• γ: 90°
• Cell volume: 1321.41 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No