Information card for entry 4036585

Structure parameters

• Formula: C24 H23 N O6 S
• Calculated formula: C24 H23 N O6 S
• SMILES: C(C)OC(=O)/C=C/[C@@H]1C2(C(=O)c3ccccc3C2=O)N(C)C[C@H]1S(=O)(=O)c1ccccc1.C(C)OC(=O)/C=C/[C@H]1C2(C(=O)c3ccccc3C2=O)N(C)C[C@@H]1S(=O)(=O)c1ccccc1
• Title of publication: Stereo-, Regio-, and Chemoselective [3 + 2]-Cycloaddition of (2E,4E)-Ethyl 5-(Phenylsulfonyl)penta-2,4-dienoate with Various Azomethine Ylides, Nitrones, and Nitrile Oxides: Synthesis of Pyrrolidine, Isoxazolidine, and Isoxazoline Derivatives and a Computational Study.
• Authors of publication: Sankar, Ulaganathan; Surya Kumar, Ch Venkata; Subramanian, V.; Balasubramanian, K. K.; Mahalakshimi, S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2340 - 2354
• a: 7.0029 ± 0.0011 Å
• b: 17.986 ± 0.003 Å
• c: 17.875 ± 0.003 Å
• α: 90°
• β: 93.089 ± 0.011°
• γ: 90°
• Cell volume: 2248.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No