Information card for entry 4034258

Structure parameters

• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O1C/C(=C(\C)c2ccccc2)[C@H](C1)CC(=O)OC
• Title of publication: From Tetrahydrofurans to Tetrahydrobenzo[ d]oxepines via a Regioselective Control of Alkyne Insertion in Rhodium-Catalyzed Arylative Cyclization.
• Authors of publication: Selmani, Aymane; Serpier, Fabien; Darses, Sylvain
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4566 - 4574
• a: 8.0793 ± 0.0001 Å
• b: 8.1611 ± 0.0001 Å
• c: 20.7538 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1368.42 ± 0.03 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No