Information card for entry 1551098

Structure parameters

• Formula: C21 H18 Cl N O3
• Calculated formula: C21 H18 Cl N O3
• SMILES: c1(c(cc2c(c(ccn12)c1ccc(cc1)Cl)C(=O)OCC)C=O)C1CC1
• 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: 13.421 ± 0.002 Å
• b: 9.1933 ± 0.0015 Å
• c: 14.5321 ± 0.0018 Å
• α: 90°
• β: 91.484 ± 0.004°
• γ: 90°
• Cell volume: 1792.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1943
• Residual factor for significantly intense reflections: 0.1746
• Weighted residual factors for significantly intense reflections: 0.4876
• Weighted residual factors for all reflections included in the refinement: 0.5549
• Goodness-of-fit parameter for all reflections included in the refinement: 2.432
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No