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Information card for entry 2240483
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| Coordinates | 2240483.cif |
|---|---|
| Structure factors | 2240483.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-Benzylsulfonyl-1,2,3,4-tetrahydroquinoline |
|---|---|
| Formula | C15 H16 N2 S2 |
| Calculated formula | C15 H16 N2 S2 |
| SMILES | S(C(=S)NNc1cc(ccc1)C)Cc1ccccc1 |
| Title of publication | Crystal structure of benzyl 3-(3-methylphenyl)dithiocarbazate |
| Authors of publication | Aziz, NurFadhilah Abdul; Yusof, Enis Nadia Md; Ravoof, Thahira Begum S. A.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o233 - o234 |
| a | 5.9396 ± 0.0001 Å |
| b | 10.3243 ± 0.0002 Å |
| c | 23.5474 ± 0.0005 Å |
| α | 90° |
| β | 96.952 ± 0.002° |
| γ | 90° |
| Cell volume | 1433.36 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240483.cif 2240483.hkl |
| 181324 | 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 2/24/04. |
2240483.cif 2240483.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. |
2240483.cif 2240483.hkl |
| 134004 | 2015-03-18 | cif/ hkl/ Adding structures of 2240483 via cif-deposit CGI script. |
2240483.cif 2240483.hkl |
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Users of the data should acknowledge the original authors of the
structural data.