Information card for entry 1505003

Structure parameters

• Formula: C10 H9 N O3
• Calculated formula: C10 H9 N O3
• SMILES: O1C(N(=O)=C(C1=O)c1ccccc1)C
• 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: 6.6394 ± 0.0005 Å
• b: 9.5228 ± 0.0007 Å
• c: 14.3291 ± 0.0011 Å
• α: 87.782 ± 0.001°
• β: 89.977 ± 0.001°
• γ: 89.763 ± 0.001°
• Cell volume: 905.28 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No