Information card for entry 2021975

Structure parameters

• Chemical name: 4,10-Dimethoxy-13-(pyridin-3-yl)-6<i>H</i>,12<i>H</i>-6,12-epiminodibenzo[<i>b</i>,<i>f</i>][1,5]dithiocine methanol 0.463-solvate
• Formula: C21.46 H19.85 N2 O2.46 S2
• Calculated formula: C21.4635 H19.854 N2 O2.4635 S2
• Title of publication: Synthesis, crystal structure and conformational analysis of an unexpected [1,5]dithiocine product of aminopyridine and thiovanillin
• Authors of publication: Mambourg, Kalina; Bodart, Laurie; Tumanov, Nikolay; Lanners, Steve; Wouters, Johan
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 14.7387 ± 0.0004 Å
• b: 16.6445 ± 0.0003 Å
• c: 17.897 ± 0.0004 Å
• α: 84.662 ± 0.002°
• β: 73.498 ± 0.002°
• γ: 68.886 ± 0.002°
• Cell volume: 3926.8 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes