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Information card for entry 7213084
Preview
Coordinates | 7213084.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H21 N3 O2 S |
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Calculated formula | C18 H21 N3 O2 S |
SMILES | S(=O)(=O)(N=C(N=C(N(C)C)C)c1ccccc1)c1ccc(cc1)C |
Title of publication | N-Thio- and N-selenophenacylamidines: electrophilic activation as a route to some 1-hetero-3-aza-4-dimethylaminobuta-1,3-dienes |
Authors of publication | Manh, Gabriel T.; Purseigle, Franck; Dubreuil, Didier; Pradère, Jean Paul; Guingant, André; Danion-Bougot, Renée; Danion, Daniel; Toupet, Loic |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
Year of publication | 1999 |
Journal issue | 19 |
Pages of publication | 2821 |
a | 8.032 ± 0.003 Å |
b | 13.044 ± 0.002 Å |
c | 17.604 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1844.4 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.0328 |
Residual factor for significantly intense reflections | 0.0327 |
Weighted residual factors for significantly intense reflections | 0.1069 |
Weighted residual factors for all reflections included in the refinement | 0.107 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
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/7213084.html
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Users of the data should acknowledge the original authors of the
structural data.