Information card for entry 1505001

Structure parameters

• Formula: C10 H12 Br N3 O
• Calculated formula: C10 H12 Br N3 O
• SMILES: [Br-].O/N=C(C1=[NH+]CCN1)/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: 8.9232 ± 0.0006 Å
• b: 10.3244 ± 0.0007 Å
• c: 12.4802 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1149.76 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No