Information card for entry 1502852

Structure parameters

• Formula: C24 H25 N O9 S
• Calculated formula: C24 H25 N O9 S
• SMILES: S(=O)(=O)(N1Cc2c(cc3OCOc3c2)C(C(=O)OC)(C(=O)OC)C1CC(=O)C)c1ccc(C)cc1
• Title of publication: Diphosphine-catalyzed mixed double-Michael reaction: a unified synthesis of indolines, dihydropyrrolopyridines, benzimidazolines, tetrahydroquinolines, tetrahydroisoquinolines, dihydrobenzo-1,4-oxazines, and dihydrobenzo-3,1-oxazines.
• Authors of publication: Sriramurthy, Vardhineedi; Kwon, Ohyun
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1084 - 1087
• a: 7.5859 ± 0.0013 Å
• b: 8.635 ± 0.0015 Å
• c: 18.433 ± 0.003 Å
• α: 84.251 ± 0.002°
• β: 81.606 ± 0.002°
• γ: 85.071 ± 0.001°
• Cell volume: 1185.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No