Information card for entry 4034088

Structure parameters

• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• SMILES: O(c1cc2c(cc1OC)C(=O)OCC2=C)C
• Title of publication: Oxazolinyl-Assisted Ru(II)-Catalyzed C-H Allylation with Allyl Alcohols and Synthesis of 4-Methyleneisochroman-1-ones.
• Authors of publication: Singh, Diksha; Kumar, Gangam Srikanth; Kapur, Manmohan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12881 - 12892
• a: 9.2862 ± 0.0005 Å
• b: 6.9345 ± 0.0004 Å
• c: 16.3887 ± 0.0008 Å
• α: 90°
• β: 104.558 ± 0.002°
• γ: 90°
• Cell volume: 1021.47 ± 0.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• 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: 0.1424
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No