Information card for entry 7102224

Structure parameters

• Formula: C13 H12 I N O
• Calculated formula: C13 H12 I N O
• SMILES: C1C2CC(=C2c2ccccc2N1C(=O)C)I
• Title of publication: Facile formation of iodocyclobutenes by a ruthenium-catalyzed enyne cycloisomerization
• Authors of publication: Fürstner, Alois; Schlecker, Andreas; Lehmann, Christian W.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4277 - 4279
• a: 24.4838 ± 0.0008 Å
• b: 8.0709 ± 0.0003 Å
• c: 12.1166 ± 0.0004 Å
• α: 90°
• β: 104.469 ± 0.002°
• γ: 90°
• Cell volume: 2318.38 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No