Information card for entry 1553128

Structure parameters

• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: c12c(C(C(=O)N1CCCC=C)(CCC(=O)O)C)cccc2
• Title of publication: Pd-catalyzed Heck cyclization and in situ hydrocarboxylation or hydromethenylation via a hydrogen borrowing strategy
• Authors of publication: Liu, Xianglei; Gu, Zhenhua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 778
• a: 8.6808 ± 0.0008 Å
• b: 8.9707 ± 0.0006 Å
• c: 11.2873 ± 0.001 Å
• α: 104.818 ± 0.006°
• β: 112.003 ± 0.008°
• γ: 92.742 ± 0.006°
• Cell volume: 777.67 ± 0.13 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No