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Information card for entry 4037220
Preview
Coordinates | 4037220.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H11 Br N O5 S |
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Calculated formula | C15 H11 Br N O5 S |
SMILES | c1(ccc(cc1)OC(=O)C[C@@H]1c2ccccc2OS(=O)(=O)N1)Br |
Title of publication | Catalytic Asymmetric Decarboxylative Mannich Reaction of Malonic Acid Half Esters with Cyclic Aldimines: Access to Chiral β-Amino Esters and Chroman-4-amines. |
Authors of publication | Jia, Chun-Man; Zhang, Heng-Xia; Nie, Jing; Ma, Jun-An |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 18 |
Pages of publication | 8561 - 8569 |
a | 8.962 ± 0.009 Å |
b | 7.654 ± 0.007 Å |
c | 11.568 ± 0.012 Å |
α | 90° |
β | 101.058 ± 0.009° |
γ | 90° |
Cell volume | 778.8 ± 1.3 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0984 |
Residual factor for significantly intense reflections | 0.0897 |
Weighted residual factors for significantly intense reflections | 0.2725 |
Weighted residual factors for all reflections included in the refinement | 0.2784 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4037220.html
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