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Information card for entry 1557639
Preview
Coordinates | 1557639.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H15 O3 S2 |
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Calculated formula | C18 H15 O3 S2 |
SMILES | S(SC1(Cc2c(cccc2)C1=O)C(=O)OC)c1ccc(cc1)C |
Title of publication | Steric and stereoscopic disulfide construction for cross-linkage via N-dithiophthalimides |
Authors of publication | Gao, Wen-Chao; Tian, Jun; Shang, Yu-Zhu; Jiang, Xuefeng |
Journal of publication | Chemical Science |
Year of publication | 2020 |
Journal volume | 11 |
Journal issue | 15 |
Pages of publication | 3903 - 3908 |
a | 9.234 ± 0.0003 Å |
b | 9.723 ± 0.0003 Å |
c | 10.6174 ± 0.0003 Å |
α | 99.463 ± 0.002° |
β | 113.869 ± 0.003° |
γ | 105.929 ± 0.003° |
Cell volume | 796.06 ± 0.05 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0402 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.1062 |
Weighted residual factors for all reflections included in the refinement | 0.1067 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
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 |
---|---|---|---|
257381 (current) | 2020-10-06 | cif/ Updating files of 1557638, 1557639, 1557640 Original log message: Adding full bibliography for 1557638--1557640.cif. |
1557639.cif |
251606 | 2020-05-05 | cif/ Updating files of 1557638, 1557639, 1557640 Original log message: Adding full bibliography for 1557638--1557640.cif. |
1557639.cif |
249596 | 2020-03-21 | cif/ Adding structures of 1557638, 1557639, 1557640 via cif-deposit CGI script. |
1557639.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.