Information card for entry 4032126

Structure parameters

• Formula: C24 H17 Cl3 N2 O
• Calculated formula: C24 H17 Cl3 N2 O
• SMILES: N1(=NC(=O)[C@H]2Cc3ccccc3[C@@H]12)=C1c2c(cccc2)c2c1cccc2.C(Cl)(Cl)Cl.N1(=NC(=O)[C@@H]2Cc3ccccc3[C@H]12)=C1c2c(cccc2)c2c1cccc2.C(Cl)(Cl)Cl
• 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: 4.8642 ± 0.0008 Å
• b: 21.195 ± 0.003 Å
• c: 19.918 ± 0.004 Å
• α: 90°
• β: 94.449 ± 0.008°
• γ: 90°
• Cell volume: 2047.3 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No