Information card for entry 4033616

Structure parameters

• Common name: phenyl phenylselanyl benzo imidazo thiazine
• Chemical name: 4-phenyl-3-(phenylselanyl)-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazine
• Formula: C22 H16 N2 S Se
• Calculated formula: C22 H16 N2 S Se
• SMILES: [Se](c1ccccc1)C1=C(n2c3c(nc2SC1)cccc3)c1ccccc1
• Title of publication: Cyclization of Thiopropargyl Benzimidazoles by Combining Iron(III) Chloride and Diorganyl Diselenides.
• Authors of publication: Goulart, Tales A. C.; Kazmirski, João A G; Back, Davi F.; Zeni, Gilson
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 14113 - 14126
• a: 19.835 ± 0.003 Å
• b: 5.8838 ± 0.0007 Å
• c: 17.3407 ± 0.0019 Å
• α: 90°
• β: 113.033 ± 0.004°
• γ: 90°
• Cell volume: 1862.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No