Information card for entry 2216185

Structure parameters

• Chemical name: (S)-Methyl 2-(2-iodobenzamido)propionate
• Formula: C11 H12 I N O3
• Calculated formula: C11 H12 I N O3
• SMILES: Ic1c(C(=O)N[C@@H](C)C(=O)OC)cccc1
• Title of publication: (<i>S</i>)-Methyl 2-(2-iodobenzamido)propionate
• Authors of publication: Koposov, Alexey Y.; Nemykin, Victor N.; Zhdankin, Victor V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4461 - o4461
• a: 4.99 ± 0.003 Å
• b: 12.12 ± 0.004 Å
• c: 21.176 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.7 ± 1.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0416
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes