Information card for entry 1543768

Structure parameters

• Formula: C21 H12 N4 O6 S
• Calculated formula: C21 H12 N4 O6 S
• SMILES: S1N=C(C2(Oc3c(O2)cccc3)C(=N1)c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
• Title of publication: The Acid and/or Thermal Mediated Ring Contraction of 4H-1,2,6-Thiadiazines To Afford 1,2,5-Thiadiazoles.
• Authors of publication: Kalogirou, Andreas S.; Kourtellaris, Andreas; Koutentis, Panayiotis A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4056 - 4059
• a: 7.9088 ± 0.0002 Å
• b: 13.4071 ± 0.0004 Å
• c: 9.205 ± 0.0003 Å
• α: 90°
• β: 93.738 ± 0.003°
• γ: 90°
• Cell volume: 973.97 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No