Information card for entry 1543767

Structure parameters

• Formula: C21 H14 N2 O2 S
• Calculated formula: C21 H14 N2 O2 S
• SMILES: s1nc(c(n1)C1(Oc2c(O1)cccc2)c1ccccc1)c1ccccc1
• 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: 13.5638 ± 0.0004 Å
• b: 6.3615 ± 0.0002 Å
• c: 20.0924 ± 0.0007 Å
• α: 90°
• β: 101.767 ± 0.003°
• γ: 90°
• Cell volume: 1697.26 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0418
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No