Information card for entry 1508636

Structure parameters

• Formula: C20 H17 Cl I N O
• Calculated formula: C20 H17 Cl I N O
• SMILES: IC[C@]1(C[C@@H](Oc2c1cc(Cl)c1cccnc21)c1ccccc1)C.IC[C@@]1(C[C@H](Oc2c1cc(Cl)c1cccnc21)c1ccccc1)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: 9.3159 ± 0.0014 Å
• b: 11.7847 ± 0.0018 Å
• c: 15.718 ± 0.002 Å
• α: 91.746 ± 0.003°
• β: 99.673 ± 0.004°
• γ: 90.051 ± 0.004°
• Cell volume: 1700.2 ± 0.4 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No