Information card for entry 4023629

Structure parameters

• Formula: C17 H12 Cl I N2 O
• Calculated formula: C17 H12 Cl I N2 O
• SMILES: Ic1c(c2ccccc2)nn(c1c1ccc(cc1)Cl)C(=O)C
• Title of publication: Room Temperature ICl-Induced Dehydration/Iodination of 1-Acyl-5-hydroxy-4,5-dihydro-1H-pyrazoles. A Selective Route to Substituted 1-Acyl-4-iodo-1H-pyrazoles
• Authors of publication: Jesse P. Waldo; Saurabh Mehta; Richard C. Larock
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6666 - 6670
• a: 5.5048 ± 0.0015 Å
• b: 18.308 ± 0.005 Å
• c: 16.09 ± 0.004 Å
• α: 90°
• β: 98.001 ± 0.005°
• γ: 90°
• Cell volume: 1605.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No