Information card for entry 1505004

Structure parameters

• Formula: C10 H13 N O2
• Calculated formula: C10 H13 N O2
• SMILES: OC(NC(=O)Cc1ccccc1)C
• Title of publication: N-nitrosotolazoline: decomposition studies of a typical N-nitrosoimidazoline.
• Authors of publication: Loeppky, Richard N.; Shi, Jianzheng
• Journal of publication: Chemical research in toxicology
• Year of publication: 2008
• Journal volume: 21
• Journal issue: 2
• Pages of publication: 308 - 318
• a: 10.3423 ± 0.0008 Å
• b: 18.611 ± 0.0014 Å
• c: 4.9272 ± 0.0004 Å
• α: 90°
• β: 96.216 ± 0.001°
• γ: 90°
• Cell volume: 942.81 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0965
• 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