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Information card for entry 2019838
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| Coordinates | 2019838.cif |
|---|---|
| Structure factors | 2019838.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{[(Naphthalen-2-yl)sulfonylamino]methyl}cyclohexanecarboxylic acid |
|---|---|
| Formula | C18 H21 N O4 S |
| Calculated formula | C18 H21 N O4 S |
| SMILES | S(=O)(=O)(NCC1CCC(C(=O)O)CC1)c1ccc2ccccc2c1 |
| Title of publication | Crystal structure of 4-{[(naphthalen-2-yl)sulfonylamino]methyl}cyclohexanecarboxylic acid |
| Authors of publication | Danish, Muhammad; Tahir, Muhammad Nawaz; Hussain, Asif; Ashfaq, Muhammad; Sadiq, Muhammad Nadeem |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o145 |
| a | 16.5301 ± 0.0013 Å |
| b | 6.0573 ± 0.0004 Å |
| c | 17.0036 ± 0.0012 Å |
| α | 90° |
| β | 100.81 ± 0.004° |
| γ | 90° |
| Cell volume | 1672.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0838 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019838.cif 2019838.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019838.cif 2019838.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019838.cif 2019838.hkl |
| 130891 | 2015-02-04 | cif/ hkl/ Adding structures of 2019838 via cif-deposit CGI script. |
2019838.cif 2019838.hkl |
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Users of the data should acknowledge the original authors of the
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