Information card for entry 1508637

Structure parameters

• Formula: C18 H17 I O3
• Calculated formula: C18 H17 I O3
• SMILES: IC[C@@]1([C@@H](OCc2c1cccc2)c1ccc2OCOc2c1)C.IC[C@]1([C@H](OCc2c1cccc2)c1ccc2OCOc2c1)C
• Title of publication: Functionalized chromans and isochromans via a diastereoselective Pd(0)-catalyzed carboiodination.
• Authors of publication: Petrone, David A.; Malik, Hasnain A.; Clemenceau, Antonin; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4806 - 4809
• a: 14.2621 ± 0.0004 Å
• b: 16.5312 ± 0.0006 Å
• c: 6.638 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1565.04 ± 0.09 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No