Information card for entry 1505002

Structure parameters

• Formula: C18 H16 N4 O3
• Calculated formula: C18 H16 N4 O3
• SMILES: O=NN1C(=NCC1)C(=NOC(=O)Cc1ccccc1)c1ccccc1
• 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: 8.9484 ± 0.0016 Å
• b: 13.398 ± 0.002 Å
• c: 14.421 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No