Information card for entry 7116706

Structure parameters

• Formula: C25 H24 N2 O
• Calculated formula: C25 H24 N2 O
• SMILES: O=C(N(c1cccc2cccnc12)c1ccc2ccccc2c1)CCCCC
• Title of publication: Copper catalysed amidation of aryl halides through chelation assistance
• Authors of publication: Subban Kathiravan; Shishir Ghosh; Graeme Hogarth; Ian A. Nicholls
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4834
• a: 9.491 ± 0.0004 Å
• b: 9.5574 ± 0.0003 Å
• c: 10.9648 ± 0.0004 Å
• α: 91.766 ± 0.003°
• β: 93.926 ± 0.003°
• γ: 97.631 ± 0.003°
• Cell volume: 982.69 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No