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Information card for entry 7060521
Preview
Coordinates | 7060521.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H27 N3 O3 S |
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Calculated formula | C34 H27 N3 O3 S |
SMILES | c12ccccc1S[C@@H](/C(=C/C(=O)OC)N2)[C@]1(c2c3c(cccc3)[nH]c2)C(=O)N(Cc2ccccc2)c2c1cccc2.c12ccccc1S[C@H](/C(=C/C(=O)OC)N2)[C@@]1(c2c3c(cccc3)[nH]c2)C(=O)N(Cc2ccccc2)c2c1cccc2 |
Title of publication | Molecular diversity of the acid promoted domino reaction of 3-hydroxy-3-(indol-3-yl)indolin-2-ones and cyclic mercapto-substituted β-enamino esters |
Authors of publication | Pan, Liu-Na; Wang, Qing; Sun, Jing; Sun, Quan-Shun; Yan, Chao-Guo |
Journal of publication | New Journal of Chemistry |
Year of publication | 2021 |
Journal volume | 45 |
Journal issue | 18 |
Pages of publication | 8314 - 8320 |
a | 14.1938 ± 0.0009 Å |
b | 12.7868 ± 0.0008 Å |
c | 15.7009 ± 0.001 Å |
α | 90° |
β | 93.515 ± 0.002° |
γ | 90° |
Cell volume | 2844.2 ± 0.3 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 | 0.1021 |
Residual factor for significantly intense reflections | 0.0492 |
Weighted residual factors for significantly intense reflections | 0.0974 |
Weighted residual factors for all reflections included in the refinement | 0.1153 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7060521.html
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Users of the data should acknowledge the original authors of the
structural data.