Information card for entry 7120356

Structure parameters

• Formula: C22 H23 N O4 S
• Calculated formula: C22 H23 N O4 S
• SMILES: S(=O)(=O)(N1C(=C2\C(=O)OC2CCc2ccccc2)\CCC1)c1ccc(cc1)C
• Title of publication: Rapid synthesis of bicyclic lactones via palladium-catalyzed aminocarbonylative lactonizations.
• Authors of publication: Yin, Xianglin; Mohammad, Haroon; Eldesouky, Hassan E.; Abdelkhalek, Ahmed; Seleem, Mohamed N.; Dai, Mingji
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 53
• Pages of publication: 7238 - 7241
• a: 11.2917 ± 0.0004 Å
• b: 14.5436 ± 0.0005 Å
• c: 12.4181 ± 0.0005 Å
• α: 90°
• β: 108.78 ± 0.0016°
• γ: 90°
• Cell volume: 1930.76 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No