Information card for entry 7154084

Structure parameters

• Formula: C14 H13 Cl O3
• Calculated formula: C14 H13 Cl O3
• SMILES: Clc1c(c2c(oc(c(C(=O)C)c2=O)C)cc1C)C
• Title of publication: Lewis acid promoted construction of chromen-4-one and isoflavone scaffolds via regio- and chemoselective domino Friedel-Crafts acylation/Allan-Robinson reaction.
• Authors of publication: Chanda, Tanmoy; Chowdhury, Sushobhan; Koley, Suvajit; Anand, Namrata; Singh, Maya Shankar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 9216 - 9222
• a: 14.234 ± 0.004 Å
• b: 4.0143 ± 0.001 Å
• c: 22.047 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1259.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1896
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.3824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No