Information card for entry 1502850

Structure parameters

• Formula: C28 H35 N O8 S
• Calculated formula: C28 H35 N O8 S
• SMILES: S(=O)(=O)(N1c2ccccc2OC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C1CC(=O)C)c1ccc(cc1)C
• 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: 15.5229 ± 0.0018 Å
• b: 10.0293 ± 0.0012 Å
• c: 18.999 ± 0.002 Å
• α: 90°
• β: 113.179 ± 0.001°
• γ: 90°
• Cell volume: 2719.1 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No