Information card for entry 1543769

Structure parameters

• Formula: C22 H15 N3 O5 S
• Calculated formula: C22 H15 N3 O5 S
• SMILES: s1nc(c(n1)C1(Oc2c(O1)cccc2)c1ccc(OC)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: 7.5707 ± 0.0004 Å
• b: 6.8326 ± 0.0003 Å
• c: 37.456 ± 0.003 Å
• α: 90°
• β: 94.606 ± 0.006°
• γ: 90°
• Cell volume: 1931.3 ± 0.2 ų
• Cell temperature: 101.7 ± 0.3 K
• Ambient diffraction temperature: 101.7 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No