Information card for entry 4036584

Structure parameters

• Formula: C23 H24 N2 O5 S
• Calculated formula: C23 H24 N2 O5 S
• SMILES: c1(ccccc1)S(=O)(=O)[C@@H]1[C@H]([C@@]2(C(=O)Nc3c2cccc3)N(C1)C)/C=C/C(=O)OCC.c1(ccccc1)S(=O)(=O)[C@H]1[C@@H]([C@]2(C(=O)Nc3c2cccc3)N(C1)C)/C=C/C(=O)OCC
• 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: 10.9656 ± 0.0014 Å
• b: 17.723 ± 0.003 Å
• c: 23.255 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4519.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No