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Information card for entry 1563354
Preview
Coordinates | 1563354.cif |
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Original paper (by DOI) | HTML |
Formula | C24 H23 N O2 S2 |
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Calculated formula | C24 H23 N O2 S2 |
SMILES | S(=O)(=O)(n1cc2c(c1)C(=C1CCC[C@@H]21)c1ccc(SC)cc1)c1ccc(C)cc1 |
Title of publication | Copper-catalyzed asymmetric cyclization of alkenyl diynes: method development and new mechanistic insights |
Authors of publication | Zhu, Xin-Qi; Hong, Pan; Zheng, Yan-Xin; Zhen, Ying-Ying; Hong, Feng-Lin; Lu, Xin; Ye, Long-Wu |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 5.2479 ± 0.00004 Å |
b | 18.15502 ± 0.00012 Å |
c | 21.35505 ± 0.00016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2034.62 ± 0.03 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 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 | 0.0286 |
Residual factor for significantly intense reflections | 0.0281 |
Weighted residual factors for significantly intense reflections | 0.074 |
Weighted residual factors for all reflections included in the refinement | 0.0745 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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266405 (current) | 2021-06-12 | cif/ Adding structures of 1563354, 1563355 via cif-deposit CGI script. |
1563354.cif |
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Users of the data should acknowledge the original authors of the
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