Information card for entry 1572259

Structure parameters

• Chemical name: (2,3,4,5,6-pentamethylphenyl)(2-phenylcyclopent-1-en-1-yl)methanone
• Formula: C23 H26 O
• Calculated formula: C23 H26 O
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)C1=C(c2ccccc2)CCC1
• 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: 8.03845 ± 0.00007 Å
• b: 13.58231 ± 0.00012 Å
• c: 16.53779 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1805.61 ± 0.03 ų
• Cell temperature: 100.4 ± 0.9 K
• Ambient diffraction temperature: 100.4 ± 0.9 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: 0.0366
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No