Information card for entry 1502595

Structure parameters

• Formula: C19 H21 N O2
• Calculated formula: C19 H21 N O2
• SMILES: n1c(c(c(c2CCCCc12)C)C(=O)OCC)c1ccccc1
• Title of publication: Tandem one-pot synthesis of polysubstituted pyridines using the Blaise reaction intermediate and 1,3-enynes.
• Authors of publication: Chun, Yu Sung; Lee, Jun Hee; Kim, Ju Hyun; Ko, Young Ok; Lee, Sang-gi
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6390 - 6393
• a: 7.889 ± 0.0016 Å
• b: 17.297 ± 0.004 Å
• c: 22.433 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3061.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No