Information card for entry 4025428

Structure parameters

• Formula: C18 H20 N2 O5 S
• Calculated formula: C18 H20 N2 O5 S
• SMILES: S(=O)(=O)(/N=C(OC)\[C@@H]([C@H](CN(=O)=O)c1ccccc1)c1ccccc1)C.S(=O)(=O)(/N=C(OC)\[C@H]([C@@H](CN(=O)=O)c1ccccc1)c1ccccc1)C
• Title of publication: A Facile Route to γ-Nitro Imidates via Four-Component Reaction of Alkynes with Sulfonyl Azides, Alcohols, and Nitroolefins
• Authors of publication: Wangze Song; Wei Lu; Jing Wang; Ping Lu; Yanguang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3481 - 3483
• a: 8.7496 ± 0.0004 Å
• b: 12.292 ± 0.0007 Å
• c: 17.7704 ± 0.0008 Å
• α: 90°
• β: 98.0053 ± 0.0011°
• γ: 90°
• Cell volume: 1892.58 ± 0.16 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No