Information card for entry 4033617

Structure parameters

• Common name: phenylselanyl p-tolyl benzo imidazo thiazine
• Chemical name: 3-(phenylselanyl)-4-(p-tolyl)-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazine
• Formula: C23 H18 N2 S Se
• Calculated formula: C23 H18 N2 S Se
• SMILES: [Se](c1ccccc1)C1=C(n2c3c(nc2SC1)cccc3)c1ccc(cc1)C
• 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: 5.8575 ± 0.0003 Å
• b: 21.3888 ± 0.0012 Å
• c: 15.7642 ± 0.0008 Å
• α: 90°
• β: 92.419 ± 0.002°
• γ: 90°
• Cell volume: 1973.26 ± 0.18 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: 0.0717
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No