Information card for entry 1507753

Structure parameters

• Formula: C19 H25 N O4
• Calculated formula: C19 H25 N O4
• SMILES: CN(C)c1ccc(cc1)C1=C(C(CC1)(C(=O)OC)C(=O)OC)CC
• Title of publication: Synthesis of 1,2-Disubstituted Cyclopentenes by Palladium-Catalyzed Reaction of Homopropargyl-Substituted Dicarbonyl Compounds with Organic Halides via 5-Endo-Dig Cyclization.
• Authors of publication: Fujino, Daishi; Yorimitsu, Hideki; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2914 - 2917
• a: 13.2027 ± 0.0003 Å
• b: 17.3219 ± 0.0004 Å
• c: 7.9128 ± 0.0002 Å
• α: 90°
• β: 105.257 ± 0.0015°
• γ: 90°
• Cell volume: 1745.85 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No