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Information card for entry 4031866
Preview
Coordinates | 4031866.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H19 Br N2 O6 |
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Calculated formula | C17 H19 Br N2 O6 |
SMILES | Brc1cccc(c1)C1=C(C(=O)OCC)[C@@](O)(C(=O)N1C(C)C)CN(=O)=O |
Title of publication | Organocatalytic asymmetric Henry reaction of 1H-pyrrole-2,3-diones with bifunctional amine-thiourea catalysts bearing multiple hydrogen-bond donors. |
Authors of publication | Zhang, Ming-Liang; Yue, Deng-Feng; Wang, Zhen-Hua; Luo, Yuan; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng |
Journal of publication | Beilstein journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 12 |
Pages of publication | 295 - 300 |
a | 9.38 ± 0.004 Å |
b | 9.756 ± 0.004 Å |
c | 10.518 ± 0.005 Å |
α | 94.969 ± 0.006° |
β | 90.378 ± 0.006° |
γ | 103.743 ± 0.006° |
Cell volume | 931.1 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.1035 |
Residual factor for significantly intense reflections | 0.0742 |
Weighted residual factors for significantly intense reflections | 0.187 |
Weighted residual factors for all reflections included in the refinement | 0.2053 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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