Information card for entry 4029298

Structure parameters

• Formula: C9 H10 N2 O3
• Calculated formula: C9 H10 N2 O3
• SMILES: c1(ccccc1)NC(=O)NCC(=O)O
• Title of publication: Ethyl 2-Cyano-2-(4-nitrophenylsulfonyloxyimino)acetate-Mediated Lossen Rearrangement: Single-Pot Racemization-Free Synthesis of Hydroxamic Acids and Ureas from Carboxylic Acids.
• Authors of publication: Thalluri, Kishore; Manne, Srinivasa Rao; Dev, Dharm; Mandal, Bhubaneswar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 3765 - 3775
• a: 8.7212 ± 0.0014 Å
• b: 9.3821 ± 0.0013 Å
• c: 11.148 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 912.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No