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Information card for entry 7213377
Preview
Coordinates | 7213377.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H16 Cl2 O2 S2 |
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Calculated formula | C21 H16 Cl2 O2 S2 |
SMILES | Clc1cc2c(S[C@@H]([C@H](C2=O)[C@@H](C)c2c(=O)c3c(sc2)ccc(Cl)c3)C)cc1.Clc1cc2c(S[C@H]([C@@H](C2=O)[C@H](C)c2c(=O)c3c(sc2)ccc(Cl)c3)C)cc1 |
Title of publication | Synthesis of some thiochromeno[4,3-c]- and [3,4-c]-pyrazoles |
Authors of publication | Gabbutt, Christopher D.; Hepworth, John D.; Heron, B. Mark; Coles, Simon J.; Hursthouse, Michael B. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
Year of publication | 2000 |
Journal issue | 17 |
Pages of publication | 2930 |
a | 6.977 ± 0.01 Å |
b | 40.172 ± 0.017 Å |
c | 7.607 ± 0.014 Å |
α | 90° |
β | 115.05 ± 0.09° |
γ | 90° |
Cell volume | 1932 ± 5 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.2233 |
Residual factor for significantly intense reflections | 0.0562 |
Weighted residual factors for all reflections | 0.1313 |
Weighted residual factors for significantly intense reflections | 0.0879 |
Goodness-of-fit parameter for all reflections | 0.472 |
Goodness-of-fit parameter for significantly intense reflections | 0.875 |
Diffraction radiation wavelength | 0.71069 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/7213377.html
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