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Information card for entry 2018837
Preview
| Coordinates | 2018837.cif |
|---|---|
| Structure factors | 2018837.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>-Cyclohexyl-2-(methylsulfanyl)nicotinamide |
|---|---|
| Formula | C13 H18 N2 O S |
| Calculated formula | C13 H18 N2 O S |
| SMILES | S(c1ncccc1C(=O)NC1CCCCC1)C |
| Title of publication | Three 2-(methysulfanyl)nicotinamides |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; Pinheiro, Alessandra C.; Mendonça, Thais C. N. de; de Souza, Marcus V. N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 293 - 298 |
| a | 11.5273 ± 0.0009 Å |
| b | 13.4634 ± 0.001 Å |
| c | 8.3956 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1302.97 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0245 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018837.cif 2018837.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018837.cif 2018837.hkl |
| 180857 | 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 2/01/88. |
2018837.cif 2018837.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. |
2018837.cif 2018837.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018837.cif 2018837.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018837.cif 2018837.hkl |
| 78857 | 2013-04-02 | cif/ Adding structures of 2018837, 2018838, 2018839 via cif-deposit CGI script. |
2018837.cif |
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Users of the data should acknowledge the original authors of the
structural data.