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Information card for entry 2240303
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| Coordinates | 2240303.cif |
|---|---|
| Structure factors | 2240303.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methanesulfonyl-1,2,3,4-tetrahydroquinoline |
|---|---|
| Formula | C10 H13 N O2 S |
| Calculated formula | C10 H13 N O2 S |
| SMILES | O=S(=O)(N1c2ccccc2CCC1)C |
| Title of publication | Crystal structure of 1-methanesulfonyl-1,2,3,4-tetrahydroquinoline |
| Authors of publication | Jeyaseelan, S.; Nagendra Babu, S. L.; Venkateshappa, G.; Raghavendra Kumar, P.; Palakshamurthy, B. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o20 |
| a | 5.5865 ± 0.0002 Å |
| b | 9.2195 ± 0.0004 Å |
| c | 10.1924 ± 0.0004 Å |
| α | 85.798 ± 0.002° |
| β | 84.686 ± 0.002° |
| γ | 77.166 ± 0.002° |
| Cell volume | 508.89 ± 0.04 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0398 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240303.cif 2240303.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240303.cif 2240303.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240303.cif 2240303.hkl |
| 128735 | 2014-12-14 | cif/ hkl/ Adding structures of 2240303 via cif-deposit CGI script. |
2240303.cif 2240303.hkl |
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Users of the data should acknowledge the original authors of the
structural data.