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Information card for entry 2235434
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| Coordinates | 2235434.cif |
|---|---|
| Structure factors | 2235434.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>c</i>-5-Hydroxy-<i>r</i>-2,<i>c</i>-4-bis(methoxycarbonyl)- <i>t</i>-5-methyl-<i>t</i>-3-(3-nitrophenyl)cyclohexanone |
|---|---|
| Formula | C17 H19 N O8 |
| Calculated formula | C17 H19 N O8 |
| SMILES | [C@H]1([C@H](C(=O)C[C@@]([C@H]1C(=O)OC)(C)O)C(=O)OC)c1cccc(c1)N(=O)=O.[C@@H]1([C@@H](C(=O)C[C@]([C@@H]1C(=O)OC)(C)O)C(=O)OC)c1cccc(c1)N(=O)=O |
| Title of publication | <i>c</i>-5-Hydroxy-<i>r</i>-2,<i>c</i>-4-bis(methoxycarbonyl)-<i>t</i>-5-methyl-<i>t</i>-3-(3-nitrophenyl)cyclohexanone |
| Authors of publication | Rizwana Begum, S.; Hema, R.; Pandiarajan, K.; Balasubramanian, Sridhar; Anitha, A.G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2213 |
| a | 20.1842 ± 0.0018 Å |
| b | 5.738 ± 0.0005 Å |
| c | 15.5771 ± 0.0014 Å |
| α | 90° |
| β | 108.357 ± 0.001° |
| γ | 90° |
| Cell volume | 1712.3 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| 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. |
2235434.cif 2235434.hkl |
| 181276 | 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 2/23/54. |
2235434.cif 2235434.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. |
2235434.cif 2235434.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235434.cif 2235434.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. | 2235434.cif 2235434.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235434.cif 2235434.hkl |
| 63903 | 2012-08-10 | cif/ Adding structures of 2235434 via cif-deposit CGI script. |
2235434.cif |
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Users of the data should acknowledge the original authors of the
structural data.