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Information card for entry 2240127
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| Coordinates | 2240127.cif |
|---|---|
| Structure factors | 2240127.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Tosyl-1,2,3,4-tetrahydroquinoline |
|---|---|
| Formula | C16 H17 N O2 S |
| Calculated formula | C16 H17 N O2 S |
| SMILES | N1(S(=O)(=O)c2ccc(cc2)C)c2ccccc2CCC1 |
| Title of publication | Crystal structure of 1-tosyl-1,2,3,4-tetrahydroquinoline |
| Authors of publication | Jeyaseelan, S.; Asha, K.V.; Venkateshappa, G.; Raghavendrakumar, P.; Palakshamurthy, B.S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1176 |
| a | 8.2176 ± 0.0007 Å |
| b | 8.0468 ± 0.0006 Å |
| c | 22.2439 ± 0.0018 Å |
| α | 90° |
| β | 98.107 ± 0.004° |
| γ | 90° |
| Cell volume | 1456.2 ± 0.2 Å3 |
| Cell temperature | 94 ± 2 K |
| Ambient diffraction temperature | 94 ± 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240127.cif 2240127.hkl |
| 181321 | 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 2/24/01. |
2240127.cif 2240127.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. |
2240127.cif 2240127.hkl |
| 125907 | 2014-10-26 | cif/ hkl/ Adding structures of 2240127 via cif-deposit CGI script. |
2240127.cif 2240127.hkl |
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Users of the data should acknowledge the original authors of the
structural data.