Information card for entry 1572260

Structure parameters

• Chemical name: (S)-3-cyclopropyl-1-(2,3,4,5,6-pentamethylphenyl)-3-phenylpropan-1-one
• Formula: C23 H28 O
• Calculated formula: C23 H28 O
• SMILES: O=C(c1c(C)c(c(c(C)c1C)C)C)CC(c1ccccc1)C1CC1
• 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: 16.63527 ± 0.00013 Å
• b: 10.0528 ± 0.00009 Å
• c: 21.90982 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3664 ± 0.05 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No