Information card for entry 4026093

Structure parameters

• Common name: compound 3b
• Chemical name: 1-(9H-fluoren-9-ylidene)-1-(2-isopropylphenyl)propan-2-ol
• Formula: C25 H24 O
• Calculated formula: C25 H24 O
• SMILES: c1cccc2c1C(=C(\c1c(cccc1)C(C)C)[C@H](C)O)\c1ccccc21
• Title of publication: Structure, Conformation, Stereodynamics, and Absolute Configuration of the Atropisomers of Fluorenylidene Derivatives
• Authors of publication: Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1487 - 1490
• a: 8.6361 ± 0.0012 Å
• b: 9.5345 ± 0.0013 Å
• c: 47.638 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3922.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No