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Information card for entry 2241086
Preview
Coordinates | 2241086.cif |
---|---|
Structure factors | 2241086.hkl |
Original paper (by DOI) | HTML |
Chemical name | <i>O</i>-Ethyl <i>N</i>-(ethoxycarbonyl)thiocarbamate |
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Formula | C6 H11 N O3 S |
Calculated formula | C6 H11 N O3 S |
SMILES | S=C(OCC)NC(=O)OCC |
Title of publication | Crystal structure of <i>O</i>-ethyl <i>N</i>-(ethoxycarbonyl)thiocarbamate |
Authors of publication | Henley, Matthew J.; Schrader, Alex M.; Young, Jr, Victor G.; Barany, George |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 10 |
Pages of publication | o782 - o783 |
a | 4.1782 ± 0.0017 Å |
b | 9.236 ± 0.004 Å |
c | 11.82 ± 0.005 Å |
α | 98.19 ± 0.005° |
β | 98.571 ± 0.005° |
γ | 102.36 ± 0.005° |
Cell volume | 433.3 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0604 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.0801 |
Weighted residual factors for all reflections included in the refinement | 0.0872 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241086.cif 2241086.hkl |
158340 | 2015-09-26 | cif/ hkl/ Adding structures of 2241086 via cif-deposit CGI script. |
2241086.cif 2241086.hkl |
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Users of the data should acknowledge the original authors of the
structural data.