Information card for entry 7159691

Structure parameters

• Formula: C17 H9 Cl O3
• Calculated formula: C17 H9 Cl O3
• SMILES: Clc1ccc(c2oc3c(c2)C(=O)Oc2c3cccc2)cc1
• Title of publication: FeCl₃-catalyzed regioselective ring-opening of aryl oxirane with 4-hydroxycoumarin for the synthesis of furo[3,2-<i>c</i>]coumarins.
• Authors of publication: Faraz, Simra; Ali, Ahmad; Taleb Khan, Abu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 95 - 105
• a: 25.055 ± 0.006 Å
• b: 3.8926 ± 0.0009 Å
• c: 13.226 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1289.9 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No