Information card for entry 7159921

Structure parameters

• Formula: C24 H15 N O4
• Calculated formula: C24 H15 N O4
• SMILES: o1c2c(c(c1Nc1ccccc1)C(=O)c1ccccc1)C(=O)Oc1c2cccc1
• Title of publication: PIDA-promoted metal-free [3 + 2] heteroannulation of β-ketothioamides with 4-hydroxy coumarins: chemo-/regioselective access to furo[3,2-<i>c</i>]chromen-4-ones at room temperature.
• Authors of publication: Kumar Yadav, Anup; Yadav, Dhananjay; Kumar, Vipin; Ray, Subhasish; Singh, Maya Shankar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 21
• Pages of publication: 4326 - 4331
• a: 20.4669 ± 0.0003 Å
• b: 8.1277 ± 0.0001 Å
• c: 21.7889 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3624.56 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No