Information card for entry 1545944

Structure parameters

• Formula: C14 H14 N4 S
• Calculated formula: C14 H14 N4 S
• SMILES: S1c2c(Nc3c1cccc3)cnc(n2)N1CCCC1
• Title of publication: Diazaphenoxazines and Diazaphenothiazines: Synthesis of the "Correct" Isomers Reveals They Are Highly Reactive Radical-Trapping Antioxidants.
• Authors of publication: Haidasz, Evan A.; Pratt, Derek A.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1854 - 1857
• a: 10.013 ± 0.003 Å
• b: 5.4697 ± 0.0017 Å
• c: 11.876 ± 0.004 Å
• α: 90°
• β: 96.71 ± 0.03°
• γ: 90°
• Cell volume: 646 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No