Information card for entry 7246123

Structure parameters

• Formula: C13 H12 O4
• Calculated formula: C13 H12 O4
• SMILES: O1C(OC(=O)C(=Cc2ccccc2)C1=O)(C)C
• Title of publication: Catalyst-free transfer hydrogenation of activated alkenes exploiting isopropanol as the sole and traceless reductant
• Authors of publication: Das, Tamal Kanti; Rodriguez Treviño, Agustin M.; Pandiri, Sanjay; Irvankoski, Sini; Siitonen, Juha H.; Rodriguez, Sara M.; Yousufuddin, Muhammed; Kürti, László
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 746 - 754
• a: 6.5868 ± 0.0015 Å
• b: 8.2313 ± 0.0018 Å
• c: 11.126 ± 0.003 Å
• α: 106.015 ± 0.003°
• β: 97.159 ± 0.003°
• γ: 95.387 ± 0.003°
• Cell volume: 570.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No