Information card for entry 1572257

Structure parameters

• Chemical name: (S)-(2,3,4,5,6-pentamethylphenyl)(2-phenyl-3-(4-phenylpiperazin-1-yl)cyclopent-1-en-1-yl)methanone
• Formula: C33 H38 N2 O
• Calculated formula: C33 H38 N2 O
• SMILES: O=C(c1c(C)c(c(c(c1C)C)C)C)C1=C(c2ccccc2)C(N2CCN(c3ccccc3)CC2)CC1
• 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: 12.8634 ± 0.0003 Å
• b: 23.6728 ± 0.0007 Å
• c: 8.7931 ± 0.0003 Å
• α: 90°
• β: 99.616 ± 0.003°
• γ: 90°
• Cell volume: 2639.99 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No