Information card for entry 4025198

Structure parameters

• Formula: C19 H19 I O
• Calculated formula: C19 H19 I O
• SMILES: IC(=C/1OC(c2ccccc12)(CC)CC)/c1ccccc1
• Title of publication: A Simple and Mild Synthesis of 1H-Isochromenes and (Z)-1-Alkylidene-1,3-dihydroisobenzofurans by the Iodocyclization of 2-(1-Alkynyl)benzylic Alcohols
• Authors of publication: Raffaella Mancuso; Saurabh Mehta; Bartolo Gabriele; Giuseppe Salerno; William S. Jenks; Richard C. Larock
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 897 - 901
• a: 11.2638 ± 0.0019 Å
• b: 10.3724 ± 0.0018 Å
• c: 15.229 ± 0.003 Å
• α: 90°
• β: 108.35 ± 0.003°
• γ: 90°
• Cell volume: 1688.8 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No