Information card for entry 1551094

Structure parameters

• Formula: C14 H17 N O
• Calculated formula: C14 H17 N O
• SMILES: C(=O)c1c(C)c2ccc(CCCC)n2cc1
• Title of publication: Gold-catalyzed Bicyclic Annulations of 4-Methoxy-1,2-dienyl-5-ynes with Isoxazoles to Form Indolizine Derivatives via Au--Allene Intermediate
• Authors of publication: Liu, Rai-Shung; Kulandai Raj, Antony Sekar; Tan, Kuo-Chen; Chen, Liang-Yu; Cheng, Mu-Jeng
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.469 ± 0.003 Å
• b: 7.941 ± 0.004 Å
• c: 19.929 ± 0.008 Å
• α: 90°
• β: 90.051 ± 0.014°
• γ: 90°
• Cell volume: 1182 ± 0.9 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: 0.0836
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No