Information card for entry 4023803

Structure parameters

• Formula: C25 H21 N O3
• Calculated formula: C25 H21 N O3
• SMILES: o1c2ccccc2c2c(N[C@H]([C@H]3[C@@H]2OCCC3)c2cc3ccccc3cc2)c1=O.o1c2ccccc2c2c(N[C@@H]([C@@H]3[C@H]2OCCC3)c2cc3ccccc3cc2)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: 8.3461 ± 0.0007 Å
• b: 18.8665 ± 0.0017 Å
• c: 23.936 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3769 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No