Information card for entry 4023628

Structure parameters

• Formula: C17 H15 Cl N2 O2
• Calculated formula: C17 H15 Cl N2 O2
• SMILES: Clc1ccc(C2(O)N(N=C(C2)c2ccccc2)C(=O)C)cc1
• 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: 28.8123 ± 0.0017 Å
• b: 5.8366 ± 0.0004 Å
• c: 36.791 ± 0.002 Å
• α: 90°
• β: 98.517 ± 0.001°
• γ: 90°
• Cell volume: 6118.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No