Information card for entry 4028652

Structure parameters

• Formula: C14 H14 I N O5
• Calculated formula: C14 H14 I N O5
• SMILES: Ic1cccc2c1NC(=O)[C@@]2(O)[C@@H]1OC(OCC1=O)(C)C.Ic1cccc2c1NC(=O)[C@]2(O)[C@H]1OC(OCC1=O)(C)C
• Title of publication: Synthesis of a Potential Intermediate for TMC-95A via an Organocatalyzed Aldol Reaction
• Authors of publication: Anthony J. Pearson; Santanu Panda; Scott D. Bunge
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9921 - 9928
• a: 14.026 ± 0.003 Å
• b: 13.368 ± 0.003 Å
• c: 8.2002 ± 0.0016 Å
• α: 90°
• β: 103.569 ± 0.003°
• γ: 90°
• Cell volume: 1494.6 ± 0.5 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No