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Information card for entry 4034661
Preview
Coordinates | 4034661.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H20 N2 O4 S |
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Calculated formula | C21 H20 N2 O4 S |
SMILES | S=C=NC1(c2ccc(OC)cc2)c2c(N(C(=O)OC(C)(C)C)C1=O)cccc2 |
Title of publication | Organocatalyzed Asymmetric α-Thiocyanation of Oxindoles: Synthesis of Chiral Tertiary 3-Thiocyanatoxindoles. |
Authors of publication | Qiu, Jiashen; Wu, Di; Yuan, Lexia; Long, Pingliang; Yin, Hongquan; Chen, Fu-Xue |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 12 |
Pages of publication | 7917 - 7926 |
a | 11.3033 ± 0.0007 Å |
b | 10.9964 ± 0.0007 Å |
c | 17.009 ± 0.001 Å |
α | 90° |
β | 106.577 ± 0.002° |
γ | 90° |
Cell volume | 2026.3 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0441 |
Residual factor for significantly intense reflections | 0.0378 |
Weighted residual factors for significantly intense reflections | 0.1048 |
Weighted residual factors for all reflections included in the refinement | 0.1114 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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