Information card for entry 1505000

Structure parameters

• Formula: C12 H13 N5 O2
• Calculated formula: C12 H13 N5 O2
• SMILES: O=NN1C(=NCC1)/C(=N\O)c1ccccc1.N#CC
• Title of publication: A diazonium ion cascade from the nitrosation of tolazoline, an imidazoline-containing drug.
• Authors of publication: Loeppky, Richard N.; Shi, Jianzheng; Barnes, Charles L.; Geddam, Sailaja
• Journal of publication: Chemical research in toxicology
• Year of publication: 2008
• Journal volume: 21
• Journal issue: 2
• Pages of publication: 295 - 307
• a: 16.0664 ± 0.0016 Å
• b: 37.184 ± 0.004 Å
• c: 9.0903 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5430.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No