Information card for entry 4022912

Structure parameters

• Formula: C17 H22 N4 O3
• Calculated formula: C17 H22 N4 O3
• Title of publication: Reactions of Nitroso Hetero-Diels-Alder Cycloadducts with Azides: Stereoselective Formation of Triazolines and Aziridines
• Authors of publication: Brian S. Bodnar; Marvin J. Miller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3929 - 3932
• a: 5.6782 ± 0.0002 Å
• b: 12.3245 ± 0.0004 Å
• c: 12.3822 ± 0.0004 Å
• α: 108.048 ± 0.002°
• β: 102.326 ± 0.002°
• γ: 90.219 ± 0.002°
• Cell volume: 802.61 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Sample thermal history: cooled to 277 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: 0.0457
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No