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Information card for entry 2236550
Preview
| Coordinates | 2236550.cif |
|---|---|
| Structure factors | 2236550.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl methanesulfonate |
|---|---|
| Formula | C7 H11 N3 O5 S |
| Calculated formula | C7 H11 N3 O5 S |
| SMILES | S(=O)(=O)(OCCn1c(ncc1N(=O)=O)C)C |
| Title of publication | 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl methanesulfonate |
| Authors of publication | Yousuf, Sammer; Zeb, Aurang; Batool, Farhana; Basha, Fatima Z. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2781 |
| a | 8.8547 ± 0.0017 Å |
| b | 10.927 ± 0.002 Å |
| c | 12.033 ± 0.002 Å |
| α | 112.702 ± 0.004° |
| β | 100.614 ± 0.004° |
| γ | 90.052 ± 0.004° |
| Cell volume | 1052.3 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0695 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2236550.cif 2236550.hkl |
| 181287 | 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 2/23/65. |
2236550.cif 2236550.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. |
2236550.cif 2236550.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236550.cif 2236550.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. | 2236550.cif 2236550.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236550.cif 2236550.hkl |
| 70128 | 2012-12-21 | cif/ Adding structures of 2236550 via cif-deposit CGI script. |
2236550.cif |
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Users of the data should acknowledge the original authors of the
structural data.