Information card for entry 4023804

Structure parameters

• Formula: C22 H19 N O5
• Calculated formula: C22 H19 N O5
• SMILES: o1c2ccccc2c2c(N[C@@H]([C@H]3[C@@H]2OCC3)c2ccc(OC(=O)C)cc2)c1=O.o1c2ccccc2c2c(N[C@H]([C@@H]3[C@H]2OCC3)c2ccc(OC(=O)C)cc2)c1=O
• Title of publication: Povarov Reactions Involving 3-Aminocoumarins: Synthesis of 1,2,3,4-Tetrahydropyrido[2,3-c]coumarins and Pyrido[2,3-c]coumarins
• Authors of publication: Amit A. Kudale; Jamie Kendall; David O. Miller; Julie L. Collins; Graham J. Bodwell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8437 - 8447
• a: 9.417 ± 0.002 Å
• b: 19.4 ± 0.002 Å
• c: 10.492 ± 0.003 Å
• α: 90°
• β: 106.52 ± 0.02°
• γ: 90°
• Cell volume: 1837.7 ± 0.6 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for all reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections: 2.626
• Goodness-of-fit parameter for all reflections included in the refinement: 3.39
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No