Information card for entry 4035211

Structure parameters

• Chemical name: 3,7-dicyano-1,9-dinitrodibenzothiophene-S,S-dioxide : tetrahydrofuran
• Formula: C16 H8 N4 O6.5 S
• Calculated formula: C16 H8 N4 O6.5 S
• SMILES: S1(=O)(=O)c2cc(cc(N(=O)=O)c2c2c(N(=O)=O)cc(cc12)C#N)C#N.O1CCCC1
• Title of publication: Synthesis of Tetracyclic 2,3-Dihydro-1,3-diazepines from a Dinitrodibenzothiophene Derivative.
• Authors of publication: Montanaro, Stephanie; Wright, Iain A.; Batsanov, Andrei S.; Bryce, Martin R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12320 - 12326
• a: 13.3642 ± 0.0009 Å
• b: 9.6436 ± 0.0006 Å
• c: 13.6194 ± 0.0009 Å
• α: 90°
• β: 114.786 ± 0.002°
• γ: 90°
• Cell volume: 1593.56 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0791
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No