Information card for entry 4032507

Structure parameters

• Formula: C10 H10 N2 O2
• Calculated formula: C10 H10 N2 O2
• SMILES: O=C(N(N=O)C)/C=C/c1ccccc1
• Title of publication: tert-Butyl Nitrite Mediated Synthesis of N-nitrosoamides, Carboxylic Acids, Benzocoumarins and Isocoumarins from Amides.
• Authors of publication: Yedage, Subhash Laxman; Bhanage, Bhalchandra M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 5.793 ± 0.002 Å
• b: 23.033 ± 0.009 Å
• c: 7.148 ± 0.003 Å
• α: 90°
• β: 102.186 ± 0.012°
• γ: 90°
• Cell volume: 932.3 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1319
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.3017
• Weighted residual factors for all reflections included in the refinement: 0.3161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No