Information card for entry 4127089

Structure parameters

• Formula: C14 H14 O2
• Calculated formula: C14 H14 O2
• SMILES: O=C1C=CC[C@@H]2[C@@H]1[C@@H]1[C@H](C=C2)CC=CC1=O
• Title of publication: A Strategy for the Convergent and Stereoselective Assembly of Polycyclic Molecules.
• Authors of publication: Robinson, Emily E.; Thomson, Regan J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 7.4122 ± 0.0002 Å
• b: 7.4122 ± 0.0002 Å
• c: 19.6939 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1082 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 3
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No