Information card for entry 7247363

Structure parameters

• Formula: C19 H17 Cl N O
• Calculated formula: C19 H16 Cl N O
• SMILES: Clc1ccc([C@]23C(=O)N(c4ccc(cc4)C)C(=C)[C@H]2C3)cc1.Clc1ccc([C@@]23C(=O)N(c4ccc(cc4)C)C(=C)[C@@H]2C3)cc1
• Title of publication: Palladium-catalyzed intramolecular aza-Wacker-type cyclization of vinyl cyclopropanecarboxamides to access conformationally restricted aza[3.1.0]bicycles
• Authors of publication: Li, Mengjuan; Li, Jingya; Zhang, Zhiguo; Chen, Liming; Ma, Nana; Liu, Qingfeng; Zhang, Xingjie; Zhang, Guisheng
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 27158 - 27166
• a: 7.0254 ± 0.0003 Å
• b: 8.4668 ± 0.0004 Å
• c: 13.4722 ± 0.0006 Å
• α: 82.729 ± 0.004°
• β: 86.836 ± 0.004°
• γ: 75.912 ± 0.004°
• Cell volume: 770.76 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• 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: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No