Information card for entry 4023625

Structure parameters

• Formula: C27 H27 N O4
• Calculated formula: C27 H27 N O4
• SMILES: C1=CC(C#Cc2ccc(cc2)C(C)(C)C)N(c2c1cccc2)/C(=C/C(=O)OC)C(=O)OC
• Title of publication: Gold(III) Chloride-Catalyzed Three-Component Reaction: A Facile Synthesis of Alkynyl Derivatives of 1,2-Dihydroquinolines and Isoquinolines
• Authors of publication: Jhillu S. Yadav; Basi V. Subba Reddy; Nagendra Nath Yadav; Manoj K. Gupta; Balasubramanian Sridhar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6857 - 6859
• a: 10.9098 ± 0.0008 Å
• b: 21.5016 ± 0.0016 Å
• c: 10.3485 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2427.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No