Information card for entry 7158348

Structure parameters

• Chemical name: benzyl (E)-2-((4-(benzyloxy)-4-oxobut-2-en-2-yl)oxy)-7-ethoxy-5H-chromeno[3,4-b]pyridine-3-carboxylate
• Formula: C33 H29 N O7
• Calculated formula: C33 H29 N O7
• SMILES: O(Cc1ccccc1)C(=O)/C=C(Oc1c(nc2c(c1)c1c(OC2)c(OCC)ccc1)C(=O)OCc1ccccc1)\C
• 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: 10.646 ± 0.002 Å
• b: 11.634 ± 0.003 Å
• c: 12.087 ± 0.003 Å
• α: 101.823 ± 0.013°
• β: 109.747 ± 0.01°
• γ: 91.715 ± 0.013°
• Cell volume: 1371.1 ± 0.6 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: 0.125
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No