Information card for entry 4035392

Structure parameters

• Formula: C17 H18 O2
• Calculated formula: C17 H18 O2
• SMILES: O1[C@@H](c2cocc2)CC=CC[C@H]1Cc1ccccc1.O1[C@H](c2cocc2)CC=CC[C@@H]1Cc1ccccc1
• Title of publication: Iron-Catalyzed Prins-Peterson Reaction for the Direct Synthesis of Δ⁴-2,7-Disubstituted Oxepenes.
• Authors of publication: Cruz, Daniel A.; Sinka, Victoria; Martín, Víctor S; Padrón, Juan I
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12632 - 12647
• a: 7.7838 ± 0.0002 Å
• b: 16.9514 ± 0.0005 Å
• c: 21.2298 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2801.19 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No