Information card for entry 7152004

Structure parameters

• Formula: C25 H18 N2 O5
• Calculated formula: C25 H18 N2 O5
• SMILES: o1c(=O)c2N[C@H]3c4ccccc4OC[C@@H]3[C@H](c2c2ccccc12)c1ccc(N(=O)=O)cc1.o1c(=O)c2N[C@@H]3c4ccccc4OC[C@H]3[C@@H](c2c2ccccc12)c1ccc(N(=O)=O)cc1
• Title of publication: Intramolecular Povarov reactions involving 3-aminocoumarins.
• Authors of publication: Kudale, Amit A.; Miller, David O.; Dawe, Louise N.; Bodwell, Graham J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7196 - 7206
• a: 16.814 ± 0.004 Å
• b: 13.493 ± 0.003 Å
• c: 8.7591 ± 0.0018 Å
• α: 90°
• β: 100.732 ± 0.005°
• γ: 90°
• Cell volume: 1952.4 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1154
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.305
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No