Information card for entry 1518294

Structure parameters

• Formula: C22 H28 N2 O4
• Calculated formula: C22 H28 N2 O4
• SMILES: O(c1ccc2cc(ccc2c1)/C(=C\N(=O)=O)ON1C(CCCC1(C)C)(C)C)C
• Title of publication: Aerobic oxynitration of alkynes with (t)BuONO and TEMPO.
• Authors of publication: Dutta, Uttam; Maity, Soham; Kancherla, Rajesh; Maiti, Debabrata
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6302 - 6305
• a: 7.564 ± 0.005 Å
• b: 23.309 ± 0.005 Å
• c: 12.081 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.459 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2094.6 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No