Information card for entry 7120337

Structure parameters

• Formula: C13 H12 O2
• Calculated formula: C13 H12 O2
• SMILES: OC1/C(=C\C=C\C)C(=O)c2c1cccc2
• Title of publication: Enantioselective organocatalytic intramolecular Morita-Baylis-Hillman (IMBH) reaction of dienones, and elaboration of the IMBH adducts to fluorenones
• Authors of publication: Satpathi, Bishnupada; Wagulde , Siddhant V.; Ramasastry, S. S. V.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.8751 ± 0.0009 Å
• b: 8.232 ± 0.0004 Å
• c: 8.8523 ± 0.0012 Å
• α: 73.986 ± 0.008°
• β: 73.564 ± 0.011°
• γ: 83.983 ± 0.008°
• Cell volume: 528.84 ± 0.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1444
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2396
• Weighted residual factors for all reflections included in the refinement: 0.2917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4669
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No