Information card for entry 7154165

Structure parameters

• Chemical name: 2,3-Dichloro-5-methyl-1H-inden-1-one
• Formula: C20 H12 Cl4 O2
• Calculated formula: C20 H12 Cl4 O2
• SMILES: ClC12C(=O)c3c(C1(Cl)C1(C(=O)c4c(C21Cl)cc(cc4)C)Cl)cc(cc3)C
• Title of publication: A domino reaction of tetrahalo-7,7-dimethoxybicyclo[2.2.1]heptenyl alcohols leading to indenones and a de novo synthesis of ninhydrin derivatives.
• Authors of publication: Raveendra Babu, Kaki; Khan, Faiz Ahmed
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 299 - 308
• a: 18.378 ± 0.003 Å
• b: 8.8145 ± 0.0003 Å
• c: 14.806 ± 0.002 Å
• α: 90°
• β: 130.63 ± 0.03°
• γ: 90°
• Cell volume: 1820.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No