Information card for entry 1572258

Structure parameters

• Chemical name: (Z)-3-cyclopropyl-1-(2,3,4,5,6-pentamethylphenyl)-3-phenylprop-2-en-1-one
• Formula: C23 H26 O
• Calculated formula: C23 H26 O
• SMILES: O=C(/C=C(/C1CC1)c1ccccc1)c1c(c(C)c(c(c1C)C)C)C
• Title of publication: Manganese catalyzed chemo-selective synthesis of acyl cyclopentenes: a combined experimental and computational investigation.
• Authors of publication: Sarkar, Koushik; Behera, Prativa; Roy, Lisa; Maji, Biplab
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 35
• Pages of publication: 14287 - 14294
• a: 9.0547 ± 0.0002 Å
• b: 10.15893 ± 0.00015 Å
• c: 20.61 ± 0.0003 Å
• α: 103.784 ± 0.0013°
• β: 96.8936 ± 0.0018°
• γ: 92.54 ± 0.0016°
• Cell volume: 1822.69 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0518
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No