Information card for entry 4023805

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: 19.5875 ± 0.0016 Å
• b: 5.0527 ± 0.0004 Å
• c: 18.8532 ± 0.0015 Å
• α: 90°
• β: 100.997 ± 0.002°
• γ: 90°
• Cell volume: 1831.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0836
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1421
• 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