Information card for entry 4516923

Structure parameters

• Formula: C17 H12 N2 O6
• Calculated formula: C17 H12 N2 O6
• SMILES: O(N(=O)=O)[C@H]1c2c(cccc2)C[C@@H]1ON1C(=O)c2c(C1=O)cccc2.O(N(=O)=O)[C@@H]1c2c(cccc2)C[C@H]1ON1C(=O)c2c(C1=O)cccc2
• Title of publication: Aerobic Metal-Free Dioxygenation of Alkenes with <i>tert</i>-Butyl Nitrite and <i>N</i>-Hydroxylamines.
• Authors of publication: Bag, Raghunath; Sar, Dinabandhu; Punniyamurthy, Tharmalingam
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 6278 - 6290
• a: 14.309 ± 0.0009 Å
• b: 5.7406 ± 0.0006 Å
• c: 19.1631 ± 0.0009 Å
• α: 90°
• β: 98.798 ± 0.006°
• γ: 90°
• Cell volume: 1555.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No