Information card for entry 4024454

Structure parameters

• Chemical name: 4,4,5,5-Tetramethyl-2-(2-oxidophthalazin-1-yl)- 4,5-dihydro-1H-imidazole 3-Oxide 1-Oxyl
• Formula: C15 H17 N4 O3
• Calculated formula: C15 H17 N4 O3
• SMILES: [N]1(=O)C(C)(C)C(C)(C)N(=O)=C1c1c2ccccc2cnn1=O
• Title of publication: SNH Approach in the Synthesis of Nitronyl Nitroxides
• Authors of publication: Oleg N. Chupakhin; Irina A. Utepova; Mikhail V. Varaksin; Evgeny V. Tretyakov; Galina V. Romanenko; Dmitry V. Stass; Victor I. Ovcharenko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2870 - 2872
• a: 22.275 ± 0.004 Å
• b: 11.815 ± 0.002 Å
• c: 22.584 ± 0.004 Å
• α: 90°
• β: 90.47 ± 0.003°
• γ: 90°
• Cell volume: 5943.6 ± 1.8 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No