Information card for entry 7103427

Structure parameters

• Formula: C17 H11 N5 O4 S
• Calculated formula: C17 H11 N5 O4 S
• SMILES: S(/N=C(/c1ccccn1)c1ccccn1)c1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Formation of N-bridgehead 1,2,5-thiadiazolium and selenadiazolium rings through an intramolecular cyclisation reaction.
• Authors of publication: Bacon, Catherine E; Eisler, Dana J; Melen, Rebecca L; Rawson, Jeremy M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 40
• Pages of publication: 4924 - 4926
• a: 18.4166 ± 0.0003 Å
• b: 6.4849 ± 0.0001 Å
• c: 27.9654 ± 0.0006 Å
• α: 90°
• β: 100.467 ± 0.0007°
• γ: 90°
• Cell volume: 3284.32 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No