Information card for entry 4032469

Structure parameters

• Chemical name: N,N'-di(pyridin-2-yl)-6H,12H-dibenzo[b,f][1,5]dithiocine-6,12-diamine
• Formula: C24 H16 N4 S2
• Calculated formula: C24 H16 N4 S2
• SMILES: c12SC(=N\c3ncccc3)/c3c(cccc3)S/C(=N\c3ncccc3)c1cccc2
• Title of publication: Mechanism of Acylative Oxidation-Reduction-Condensation Reactions Using Benzoisothiazolones as Oxidant and Triethylphosphite as Stoichiometric Reductant.
• Authors of publication: Gangireddy, Pavankumar; Patro, Vidyavathi; Lam, Leighann; Morimoto, Mariko; Liebeskind, Lanny S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3513 - 3529
• a: 11.9977 ± 0.0014 Å
• b: 12.188 ± 0.0014 Å
• c: 13.648 ± 0.002 Å
• α: 90°
• β: 93.308 ± 0.002°
• γ: 90°
• Cell volume: 1992.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No