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Information card for entry 4111926
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Coordinates | 4111926.cif |
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Original paper (by DOI) | HTML |
Common name | Tetrahydro aminothiephene |
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Chemical name | N1-[(3S*)-3-methyltetrahydro-3-thiophenyl]-4-methyl-1-benzenesulfonamide |
Formula | C12 H17 N O2 S2 |
Calculated formula | C12 H17 N O2 S2 |
SMILES | S(=O)(=O)(NC1(CSCC1)C)c1ccc(cc1)C |
Title of publication | Chemistry of Tetrathiomolybdate: Aziridine Ring Opening Reactions and Facile Synthesis of Interesting Sulfur Heterocycles |
Authors of publication | Devarajulu Sureshkumar; Srinivasa Murthy Koutha; Srinivasan Chandrasekaran |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2005 |
Journal volume | 127 |
Pages of publication | 12760 - 12761 |
a | 10.1 ± 0.002 Å |
b | 6.3264 ± 0.0013 Å |
c | 20.753 ± 0.004 Å |
α | 90° |
β | 94.225 ± 0.004° |
γ | 90° |
Cell volume | 1322.4 ± 0.5 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 | 0.0808 |
Residual factor for significantly intense reflections | 0.0754 |
Weighted residual factors for significantly intense reflections | 0.2323 |
Weighted residual factors for all reflections included in the refinement | 0.2373 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
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/4111926.html
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