Information card for entry 4032127

Structure parameters

• Formula: C25 H22 N2 O2
• Calculated formula: C25 H22 N2 O2
• SMILES: N1(=NC(=O)CC1CCOCc1ccccc1)=C1c2c(cccc2)c2c1cccc2
• Title of publication: Intermolecular Aminocarbonylation of Alkenes using Concerted Cycloadditions of Iminoisocyanates.
• Authors of publication: Bongers, Amanda; Clavette, Christian; Gan, Wei; Gorelsky, Serge I.; Betit, Lyanne; Lavergne, Kaitlyn; Markiewicz, Thomas; Moon, Patrick J.; Das Neves, Nicolas; Obhi, Nimrat K.; Toderian, Amy B.; Beauchemin, André M
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1175 - 1194
• a: 7.8494 ± 0.0002 Å
• b: 11.18 ± 0.0003 Å
• c: 12.5458 ± 0.0003 Å
• α: 106.824 ± 0.001°
• β: 98.571 ± 0.001°
• γ: 109.145 ± 0.001°
• Cell volume: 958.65 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0471
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No