Information card for entry 7159547

Structure parameters

• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: Oc1c(c2c(N(N=O)C)cccc2)c2c(cc1)cccc2
• Title of publication: Regioselective <i>ortho</i> C-H insertion of <i>N</i>-nitrosoanilines with naphthoquinone carbenes.
• Authors of publication: Peng, Rui-Jun; Chen, Yuan; Zhang, Xue-Jing; Yan, Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 37
• Pages of publication: 7525 - 7529
• a: 11.3559 ± 0.0004 Å
• b: 8.1137 ± 0.0002 Å
• c: 16.0334 ± 0.0004 Å
• α: 90°
• β: 101.324 ± 0.003°
• γ: 90°
• Cell volume: 1448.53 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0483
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No