Information card for entry 4032289

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: N1=N([C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C1)=C(c1occc1)C.N1=N([C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2C1)=C(c1occc1)C
• 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: 9.355 ± 0.003 Å
• b: 10.436 ± 0.003 Å
• c: 12.314 ± 0.004 Å
• α: 90°
• β: 102.117 ± 0.017°
• γ: 90°
• Cell volume: 1175.4 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No