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Information card for entry 4027501
Preview
Coordinates | 4027501.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H22 Br N O4 S |
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Calculated formula | C18 H22 Br N O4 S |
SMILES | Brc1c([C@@H](NS(=O)(=O)c2ccc(cc2)C)[C@H](O)CCCO)cccc1 |
Title of publication | Direct Asymmetric Vinylogous Mannich Reaction of 3,4-Dihalofuran-2(5H)-one with Aldimine Catalyzed by Quinine |
Authors of publication | Yun-Long Guo; Jian-Fei Bai; Lin Peng; Liang-Liang Wang; Li-Na Jia; Xi-Ya Luo; Fang Tian; Xiao-Ying Xu; Li-Xin Wang |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 8338 - 8343 |
a | 7.5536 ± 0.0018 Å |
b | 7.5571 ± 0.0018 Å |
c | 16.888 ± 0.004 Å |
α | 91.672 ± 0.003° |
β | 98.728 ± 0.003° |
γ | 102.127 ± 0.003° |
Cell volume | 929.7 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0584 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.1174 |
Weighted residual factors for all reflections included in the refinement | 0.1274 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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