Information card for entry 7118785

Structure parameters

• Chemical name: 1-tosyl-2,3-dihydro-1H-naphtho[2,1-b][1,4]thiazine
• Formula: C19 H17 N O2 S2
• Calculated formula: C19 H17 N O2 S2
• SMILES: S1CCN(S(=O)(=O)c2ccc(cc2)C)c2c1ccc1ccccc21
• Title of publication: N-Tosyl-1,5,2,6-dithiadiazocane: a waste-free electrophilic sulfur reagent for the efficient synthesis of medium-ring S,N-heterocycles.
• Authors of publication: Javorskis, Tomas; Bagdžiūnas, Gintautas; Orentas, Edvinas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 23
• Pages of publication: 4325 - 4328
• a: 9.92 ± 0.008 Å
• b: 17.616 ± 0.012 Å
• c: 10.628 ± 0.008 Å
• α: 90°
• β: 111.511 ± 0.009°
• γ: 90°
• Cell volume: 1728 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No