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Information card for entry 2230661
Preview
| Coordinates | 2230661.cif |
|---|---|
| Structure factors | 2230661.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(4-Methylbenzenesulfonamido)methyl]cyclohexanecarboxylic acid |
|---|---|
| Formula | C15 H21 N O4 S |
| Calculated formula | C15 H21 N O4 S |
| SMILES | OC(=O)[C@@H]1CC[C@H](CC1)CNS(=O)(=O)c1ccc(cc1)C |
| Title of publication | 4-[(4-Methylbenzenesulfonamido)methyl]cyclohexanecarboxylic acid |
| Authors of publication | Ashfaq, Muhammad; Iram, Samina; Akkurt, Mehmet; Khan, Islam Ullah; Mustafa, Ghulam; Sharif, Shahzad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1563 |
| a | 6.0655 ± 0.0005 Å |
| b | 10.3999 ± 0.0009 Å |
| c | 26.468 ± 0.002 Å |
| α | 98.947 ± 0.003° |
| β | 90.001 ± 0.004° |
| γ | 104.88 ± 0.003° |
| Cell volume | 1592.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1733 |
| Residual factor for significantly intense reflections | 0.0764 |
| Weighted residual factors for significantly intense reflections | 0.1788 |
| Weighted residual factors for all reflections included in the refinement | 0.2266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181228 (current) | 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 2/23/06. |
2230661.cif 2230661.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. |
2230661.cif 2230661.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230661.cif 2230661.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. | 2230661.cif 2230661.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230661.cif 2230661.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230661.cif 2230661.hkl |
| 22976 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230661 via cif-deposit CGI script. |
2230661.cif |
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Users of the data should acknowledge the original authors of the
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