Information card for entry 4033728

Structure parameters

• Formula: C19 H16 O3
• Calculated formula: C19 H16 O3
• SMILES: c12ccccc1c1c3cc(ccc3c(=O)oc1C2(C)C)OC
• Title of publication: Regioselective Synthesis of Isocoumarins via Iridium(III)-Catalyzed Oxidative Cyclization of Aromatic Acids with Propargyl Alcohols.
• Authors of publication: Sihag, Pinki; Jeganmohan, Masilamani
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2699 - 2712
• a: 8.6696 ± 0.0005 Å
• b: 16.0188 ± 0.0011 Å
• c: 11.0129 ± 0.0007 Å
• α: 90°
• β: 106.132 ± 0.003°
• γ: 90°
• Cell volume: 1469.21 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No