Information card for entry 4029595

Structure parameters

• Formula: C16 H13 N2 O4
• Calculated formula: C16 H12 N2 O4
• SMILES: c12c(cc(C(=O)ON=C(C(=O)OCC)C#N)cc1)cccc2
• Title of publication: Ethyl 2-Cyano-2-(2-nitrobenzenesulfonyloxyimino)acetate (o-NosylOXY): A Recyclable Coupling Reagent for Racemization-Free Synthesis of Peptide, Amide, Hydroxamate, and Ester.
• Authors of publication: Dev, Dharm; Palakurthy, Nani Babu; Thalluri, Kishore; Chandra, Jyoti; Mandal, Bhubaneswar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5420 - 5431
• a: 5.9579 ± 0.0004 Å
• b: 8.2268 ± 0.0007 Å
• c: 29.991 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1469.99 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0994
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No