Information card for entry 4133433

Structure parameters

• Formula: C13 H14 O2
• Calculated formula: C13 H14 O2
• SMILES: O=C(O)/C=C/1CC(C1)(c1ccccc1)C
• Title of publication: Allenoates in Enantioselective [2+2] Cycloadditions: From a Mechanistic Curiosity to a Stereospecific Transformation.
• Authors of publication: Wiest, Johannes M.; Conner, Michael L.; Brown, M. Kevin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 46
• Pages of publication: 15943 - 15949
• a: 5.766 ± 0.0005 Å
• b: 17.9957 ± 0.0014 Å
• c: 21.5234 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2233.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0411
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No