Information card for entry 4030056

Structure parameters

• Common name: 6-methyl-4-phenyl-3-(phenylselanyl)-2H-chrome
• Formula: C22 H16 O2 Se
• Calculated formula: C22 H16 O2 Se
• SMILES: [Se](c1ccccc1)c1c(c2ccccc2)c2c(oc1=O)ccc(C)c2
• Title of publication: Iron(III) Chloride and Diorganyl Diselenides-Mediated 6-endo-dig Cyclization of Arylpropiolates and Arylpropiolamides Leading to 3-Organoselenyl-2H-coumarins and 3-Organoselenyl-quinolinones.
• Authors of publication: Mantovani, Anderson C.; Goulart, Tales A. C.; Back, Davi F.; Menezes, Paulo Henrique; Zeni, Gilson
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10526
• a: 9.6716 ± 0.0003 Å
• b: 10.1843 ± 0.0003 Å
• c: 10.2753 ± 0.0004 Å
• α: 76.912 ± 0.002°
• β: 74.616 ± 0.002°
• γ: 66.048 ± 0.002°
• Cell volume: 883.67 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No