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Information card for entry 2238981
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| Coordinates | 2238981.cif |
|---|---|
| Structure factors | 2238981.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(4-Methylphenylsulfonyl)-3-nitrobenzamide |
|---|---|
| Formula | C14 H12 N2 O5 S |
| Calculated formula | C14 H12 N2 O5 S |
| SMILES | S(=O)(=O)(NC(=O)c1cc(N(=O)=O)ccc1)c1ccc(cc1)C |
| Title of publication | <i>N</i>-(4-Methylphenylsulfonyl)-3-nitrobenzamide |
| Authors of publication | Sreenivasa, S.; Nanjundaswamy, M. S.; Sudha, A. G.; Pampa, K. J.; Lokanath, N. K.; Suchetan, P. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o191 |
| a | 4.9736 ± 0.0005 Å |
| b | 23.245 ± 0.002 Å |
| c | 12.7197 ± 0.0011 Å |
| α | 90° |
| β | 100.82 ± 0.004° |
| γ | 90° |
| Cell volume | 1444.4 ± 0.2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238981.cif 2238981.hkl |
| 181308 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/89. |
2238981.cif 2238981.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238981.cif 2238981.hkl |
| 104813 | 2014-03-11 | cif/ hkl/ Adding structures of 2238981 via cif-deposit CGI script. |
2238981.cif 2238981.hkl |
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Users of the data should acknowledge the original authors of the
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