Information card for entry 7159949

Structure parameters

• Formula: C22 H29 N O4 S
• Calculated formula: C22 H29 N O4 S
• SMILES: C1N(S(=O)(=O)c2ccc(cc2)C)CC(=C2[C@]1([C@@H](C(=O)OC)CC2=C)C)C(C)C.C1N(S(=O)(=O)c2ccc(cc2)C)CC(=C2[C@@]1([C@H](C(=O)OC)CC2=C)C)C(C)C
• Title of publication: Palladium catalyzed stereoselective intramolecular [3 + 2] cycloaddition reactions of (<i>E</i>) & (<i>Z</i>)-ene-vinylidenecyclopropanes.
• Authors of publication: Ning, Chao; Yu, Zi-Qi; Wei, Yin; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 22
• Pages of publication: 4445 - 4449
• a: 7.6269 ± 0.0002 Å
• b: 12.3105 ± 0.0003 Å
• c: 23.0037 ± 0.0005 Å
• α: 90°
• β: 91.242 ± 0.002°
• γ: 90°
• Cell volume: 2159.33 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No