Information card for entry 4027711

Structure parameters

• Formula: C21 H14 I N O
• Calculated formula: C21 H14 I N O
• SMILES: IC(=C1OC(c2ccccc12)=Nc1ccccc1)c1ccccc1
• Title of publication: Iodocyclization of o-Alkynylbenzamides Revisited: Formation of Isobenzofuran-1(3H)-imines and 1H-Isochromen-1-imines Instead of Lactams
• Authors of publication: Claudine Schlemmer; Lars Andernach; Dieter Schollmeyer; Bernd F. Straub; Till Opatz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10118 - 10124
• a: 19.8819 ± 0.0013 Å
• b: 4.0441 ± 0.0002 Å
• c: 20.1653 ± 0.0013 Å
• α: 90°
• β: 91.89 ± 0.005°
• γ: 90°
• Cell volume: 1620.5 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No