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Information card for entry 2226478
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| Coordinates | 2226478.cif |
|---|---|
| Structure factors | 2226478.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Ammonium [(1<i>S</i>)-(<i>endo</i>,<i>anti</i>)]-(-)-3-bromocamphor-8-sulfonate |
|---|---|
| Chemical name | Ammonium [(1<i>S</i>)-(<i>endo</i>,<i>anti</i>)]-(-)-(3-bromo-1,7- dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl)methanesulfonate |
| Formula | C10 H18 Br N O4 S |
| Calculated formula | C10 H18 Br N O4 S |
| SMILES | Br[C@@H]1[C@H]2[C@](CS(=O)(=O)[O-])([C@@](CC2)(C)C1=O)C.[NH4+] |
| Title of publication | Ammonium [(1<i>S</i>)-(<i>endo</i>,<i>anti</i>)]-({-})-3-bromocamphor-8-sulfonate |
| Authors of publication | Abbasi, Muhammad Athar; Aziz-ur-Rehman; Akkurt, Mehmet; Jahangir, Muhammad; Ng, Seik Weng; Khan, Islam Ullah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1707 - o1708 |
| a | 7.2449 ± 0.0002 Å |
| b | 7.0049 ± 0.0001 Å |
| c | 13.2428 ± 0.0003 Å |
| α | 90° |
| β | 104.704 ± 0.001° |
| γ | 90° |
| Cell volume | 650.06 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226478.cif 2226478.hkl |
| 181185 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/64. |
2226478.cif 2226478.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226478.cif 2226478.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226478.cif 2226478.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. | 2226478.cif 2226478.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226478.cif 2226478.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226478.cif 2226478.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226478.cif |
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Users of the data should acknowledge the original authors of the
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