Information card for entry 1517891

Structure parameters

• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: O(n1c2c(c3c(c1=O)ccc(c3)C(=O)OC)CCCCCC2)C
• Title of publication: Strain-promoted oxidative annulation of arynes and cyclooctynes with benzamides: palladium-catalyzed C-h/n-h activation for the synthesis of N-heterocycles.
• Authors of publication: Peng, Xianglong; Wang, Weiguo; Jiang, Chao; Sun, Di; Xu, Zhenghu; Tung, Chen-Ho
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 5354 - 5357
• a: 5.7842 ± 0.0015 Å
• b: 9.566 ± 0.003 Å
• c: 15.111 ± 0.004 Å
• α: 98.405 ± 0.004°
• β: 95.963 ± 0.004°
• γ: 104.965 ± 0.004°
• Cell volume: 790.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No