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Information card for entry 2235517
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| Coordinates | 2235517.cif |
|---|---|
| Structure factors | 2235517.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>-(4-Methoxy-2-nitrophenyl)-<i>N</i>-(methylsulfonyl)methanesulfonamide |
|---|---|
| Formula | C9 H12 N2 O7 S2 |
| Calculated formula | C9 H12 N2 O7 S2 |
| SMILES | S(=O)(=O)(N(S(=O)(=O)C)c1c(N(=O)=O)cc(OC)cc1)C |
| Title of publication | <i>N</i>-(4-Methoxy-2-nitrophenyl)-<i>N</i>-(methylsulfonyl)methanesulfonamide |
| Authors of publication | Yousuf, Sammer; Siddiqui, Hina; Farooq, Rabia; Choudhary, M. Iqbal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2090 |
| a | 9.4976 ± 0.0007 Å |
| b | 7.5987 ± 0.0006 Å |
| c | 19.2434 ± 0.0015 Å |
| α | 90° |
| β | 103.672 ± 0.002° |
| γ | 90° |
| Cell volume | 1349.43 ± 0.18 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235517.cif 2235517.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235517.cif 2235517.hkl |
| 181277 | 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 2/23/55. |
2235517.cif 2235517.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. |
2235517.cif 2235517.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235517.cif 2235517.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235517.cif 2235517.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235517.cif 2235517.hkl |
| 63986 | 2012-08-10 | cif/ Adding structures of 2235517 via cif-deposit CGI script. |
2235517.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.