Information card for entry 4034676

Structure parameters

• Formula: C28 H24 O3
• Calculated formula: C28 H24 O3
• SMILES: O[C@]12c3ccccc3C[C@@]2(C(=CC=C1c1ccccc1)c1ccccc1)C(=O)OCC.O[C@@]12c3ccccc3C[C@]2(C(=CC=C1c1ccccc1)c1ccccc1)C(=O)OCC
• Title of publication: Manganese-Catalyzed Divergent Markovnikov Addition and [2+2+2] Cycloaddition of 2-Carbonyl Indanone with Terminal Alkyne.
• Authors of publication: Thorve, Pradip Ramdas; Guru, Murali Mohan; Maji, Biplab
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8185 - 8193
• a: 8.4827 ± 0.0002 Å
• b: 11.6842 ± 0.0003 Å
• c: 20.2986 ± 0.0005 Å
• α: 90°
• β: 93.727 ± 0.002°
• γ: 90°
• Cell volume: 2007.61 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No