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Information card for entry 1504701
Preview
Coordinates | 1504701.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H13 N O2 S2 |
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Calculated formula | C8 H13 N O2 S2 |
SMILES | S(C(=S)N(C)C)C(=C(\O)C)\C(=O)C |
Title of publication | Carbon tetrabromide-mediated carbon-sulfur bond formation via a sulfenyl bromide intermediate |
Authors of publication | Tan, Jing; Liang, Fushun; Wang, Yeming; Cheng, Xin; Liu, Qun; Yuan, Hongjuan |
Journal of publication | Organic Letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 12 |
Pages of publication | 2485 - 2488 |
a | 6.1184 ± 0.0013 Å |
b | 27.326 ± 0.006 Å |
c | 7.1032 ± 0.0015 Å |
α | 90° |
β | 111.621 ± 0.003° |
γ | 90° |
Cell volume | 1104 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0528 |
Residual factor for significantly intense reflections | 0.0428 |
Weighted residual factors for significantly intense reflections | 0.1148 |
Weighted residual factors for all reflections included in the refinement | 0.1213 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
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/1504701.html
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