Information card for entry 7158349

Structure parameters

• Chemical name: Benzyl 2-hydroxy-8,10-dimethoxy-5H-chromeno[3,4-b]pyridine-3-carboxylate
• Formula: C22 H19 N O6
• Calculated formula: C22 H19 N O6
• SMILES: O(Cc1ccccc1)C(=O)c1nc2c(cc1O)c1c(OC2)cc(OC)cc1OC
• Title of publication: Synthesis of 5<i>H</i>-chromeno[3,4-<i>b</i>]pyridines <i>via</i> DABCO-catalyzed [3 + 3] annulation of 3-nitro-2<i>H</i>-chromenes and allenoates.
• Authors of publication: Soares, Maria I. L.; Gomes, Clara S. B.; Oliveira, M Conceição; Marçalo, Joaquim; Pinho E Melo, Teresa M V D
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 44
• Pages of publication: 9711 - 9722
• a: 8.708 ± 0.002 Å
• b: 13.624 ± 0.004 Å
• c: 17.004 ± 0.005 Å
• α: 66.753 ± 0.006°
• β: 79.781 ± 0.007°
• γ: 88.762 ± 0.007°
• Cell volume: 1821.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1917
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No