Information card for entry 1507844

Structure parameters

• Chemical name: (S)-methyl-2-[(R)-3-hydroxy-2-oxo-1-tritylindolin-3-yl]propanoate
• Formula: C31 H27 N O4
• Calculated formula: C31 H27 N O4
• SMILES: O=C1N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2[C@]1(O)[C@@H](C(=O)OC)C.O=C1N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2[C@@]1(O)[C@H](C(=O)OC)C
• Title of publication: Acetylphosphonate as a surrogate of acetate or acetamide in organocatalyzed enantioselective aldol reactions.
• Authors of publication: Guang, Jie; Guo, Qunsheng; Zhao, John Cong-Gui
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3174 - 3177
• a: 10.1912 ± 0.0012 Å
• b: 15.9298 ± 0.0019 Å
• c: 14.5217 ± 0.0016 Å
• α: 90°
• β: 92.185 ± 0.007°
• γ: 90°
• Cell volume: 2355.8 ± 0.5 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No