Information card for entry 4031188

Structure parameters

• Formula: C17 H14 Cl I N2 O
• Calculated formula: C17 H14 Cl I N2 O
• SMILES: c1(ccc(cc1)Cl)/N=C1/N(CC(=C\I)/O1)Cc1ccccc1
• Title of publication: Copper(II)-Catalyzed Alkoxyhalogenation of Alkynyl Ureas and Amides as a Route to Haloalkylidene-Substituted Heterocycles.
• Authors of publication: Gazzola, Silvia; Beccalli, Egle M.; Borelli, Tea; Castellano, Carlo; Chiacchio, Maria Assunta; Diamante, Daria; Broggini, Gianluigi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7226 - 7234
• a: 9.998 ± 0.002 Å
• b: 18.421 ± 0.004 Å
• c: 18.701 ± 0.004 Å
• α: 90°
• β: 101.85 ± 0.03°
• γ: 90°
• Cell volume: 3370.8 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No