Information card for entry 4035212

Structure parameters

• Chemical name: 1,9-(N,N'-2,2-diaminoisopropyl)-3,7-dicyanodibenzothiophene-5,5-dioxide
• Formula: C17 H12 N4 O2 S
• Calculated formula: C17 H12 N4 O2 S
• SMILES: S1(=O)(=O)c2cc(cc3NC(Nc4cc(cc1c4c23)C#N)(C)C)C#N
• 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: 19.8345 ± 0.001 Å
• b: 9.7054 ± 0.0005 Å
• c: 17.1644 ± 0.0008 Å
• α: 90°
• β: 109.942 ± 0.0017°
• γ: 90°
• Cell volume: 3106 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0516
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No