Information card for entry 7120355

Structure parameters

• Formula: C18 H21 N O4 S
• Calculated formula: C18 H21 N O4 S
• SMILES: S(=O)(=O)(N1CCC2=C1C1(OC2=O)CCCCC1)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: 8.006 ± 0.002 Å
• b: 16.07 ± 0.005 Å
• c: 19.305 ± 0.005 Å
• α: 99.05 ± 0.015°
• β: 94.685 ± 0.017°
• γ: 90.749 ± 0.017°
• Cell volume: 2443.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No