Information card for entry 4022911

Structure parameters

• Formula: C17 H22 N4 O3
• Calculated formula: C17 H22 N4 O3
• SMILES: N1=NN([C@@H]2[C@H]1[C@H]1ON([C@@H]2C1)C(=O)OC(C)(C)C)Cc1ccccc1.N1=NN([C@H]2[C@@H]1[C@@H]1ON([C@H]2C1)C(=O)OC(C)(C)C)Cc1ccccc1
• 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: 10.7307 ± 0.0015 Å
• b: 18.003 ± 0.003 Å
• c: 9.4773 ± 0.0014 Å
• α: 90°
• β: 113.798 ± 0.007°
• γ: 90°
• Cell volume: 1675.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Sample thermal history: cooled to 269 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: 0.0555
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No