Information card for entry 7154083

Structure parameters

• Formula: C14 H17 Cl O2
• Calculated formula: C14 H15 Cl O2
• SMILES: Clc1c(cc2oc(c(c(=O)c2c1C)C)CC)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: 4.433 ± 0.006 Å
• b: 13.761 ± 0.01 Å
• c: 10.298 ± 0.01 Å
• α: 90°
• β: 92.05 ± 0.12°
• γ: 90°
• Cell volume: 627.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No