Information card for entry 7244644

Structure parameters

• Formula: C24 H16 O5
• Calculated formula: C24 H16 O5
• SMILES: O1c2c(c(=O)oc3c2cccc3)[C@H](c2ccccc2)[C@H]1C(=O)c1ccccc1O.O1c2c(c(=O)oc3c2cccc3)[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1O
• Title of publication: Electrochemical and mechanochemical synthesis of dihydrofuro[3,2-c]chromenones via intramolecular Csp3–H cross-dehydrogenative oxygenation within warfarin frameworks: an efficient and straightforward dual approach
• Authors of publication: Karmakar, Indrajit; Brahmachari, Goutam
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 7
• Pages of publication: 2825 - 2838
• a: 4.998 ± 0.0005 Å
• b: 19.0007 ± 0.0014 Å
• c: 18.7257 ± 0.0019 Å
• α: 90°
• β: 96.275 ± 0.011°
• γ: 90°
• Cell volume: 1767.6 ± 0.3 ų
• Cell temperature: 150 ± 0.7 K
• Ambient diffraction temperature: 150 ± 0.7 K
• Number of distinct elements: 3
• 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: 0.1489
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No