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Information card for entry 1550527
Preview
Coordinates | 1550527.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H19 N O4 S |
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Calculated formula | C21 H19 N O4 S |
SMILES | S(=O)(=O)(n1c2c(c3c1cccc3)[C@@H]1C[C@@H](OC1=O)CC2)c1ccc(cc1)C.S(=O)(=O)(n1c2c(c3c1cccc3)[C@H]1C[C@H](OC1=O)CC2)c1ccc(cc1)C |
Title of publication | Metal-Free Alkene Carbooxygenation Following Tandem Intramolecular Alkoxylation/Claisen Rearrangement: Stereocontrolled Access to Bridged [4.2.1] Lactones |
Authors of publication | Li, Long; Zhu, Xin-Qi; Zhang, Ying-Qi; Bu, Hao-Zhen; Yuan, Peng; Chen, Jinyu; Su, Jingyi; Deng, Xianming; Ye, Long-Wu |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 9.07481 ± 0.00016 Å |
b | 15.022 ± 0.0002 Å |
c | 12.762 ± 0.0002 Å |
α | 90° |
β | 99.1959 ± 0.0016° |
γ | 90° |
Cell volume | 1717.38 ± 0.05 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0403 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.1059 |
Weighted residual factors for all reflections included in the refinement | 0.1068 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1550527.html
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