Information card for entry 1556102

Structure parameters

• Formula: C19 H18 I N O4
• Calculated formula: C19 H18 I N O4
• SMILES: c1ccccc1[C@@H]1COC(=O)N1C(=O)[C@@H](CI)[C@@H](O)c1ccccc1
• Title of publication: Asymmetric halo aldol reaction (AHA).
• Authors of publication: Li, Guigen; Xu, Xin; Chen, Dianjun; Timmons, Cody; Carducci, Michael D.; Headley, Allan D.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 329 - 331
• a: 9.2879 ± 0.0006 Å
• b: 9.8237 ± 0.0006 Å
• c: 19.8438 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1810.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No