Information card for entry 4023605

Structure parameters

• Common name: compound 3
• Chemical name: 1-(9-isopropyl-9H-fluoren-9-yl)-2,2-dimethylpropan-1-one
• Formula: C21 H24 O
• Calculated formula: C21 H24 O
• SMILES: C1(c2c(c3c1cccc3)cccc2)(C(=O)C(C)(C)C)C(C)C
• Title of publication: Stereomutation of Conformational Enantiomers of 9-Isopropyl-9-formylfluorene and Related Acyl Derivatives
• Authors of publication: Daniele Casarini; Lodovico Lunazzi; Andrea Mazzanti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6382 - 6385
• a: 8.071 ± 0.001 Å
• b: 25.085 ± 0.003 Å
• c: 9.142 ± 0.0012 Å
• α: 90°
• β: 111.089 ± 0.002°
• γ: 90°
• Cell volume: 1726.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No