Information card for entry 4033618

Structure parameters

• Common name: chlorophenyl phenylselanyl benzo imidazo thiazine
• Chemical name: 4-(4-chlorophenyl)-3-(phenylselanyl)-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazine
• Formula: C22 H15 Cl N2 S Se
• Calculated formula: C22 H15 Cl N2 S Se
• SMILES: [Se](C1=C(n2c3ccccc3nc2SC1)c1ccc(Cl)cc1)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: 5.999 ± 0.003 Å
• b: 7.392 ± 0.003 Å
• c: 21.647 ± 0.012 Å
• α: 90°
• β: 96.023 ± 0.017°
• γ: 90°
• Cell volume: 954.6 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No