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Information card for entry 2229965
Preview
| Coordinates | 2229965.cif |
|---|---|
| Structure factors | 2229965.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (±)-1,2-Bis(<i>N</i>'-benzoylthioureido)cyclohexane |
|---|---|
| Chemical name | (±)-1-Benzoyl-3-[2-(<i>N</i>'-benzoylthioureido)cyclohexyl]thiourea |
| Formula | C22 H24 N4 O2 S2 |
| Calculated formula | C22 H24 N4 O2 S2 |
| SMILES | S=C(NC(=O)c1ccccc1)N[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccccc1.S=C(NC(=O)c1ccccc1)N[C@@H]1CCCC[C@H]1NC(=S)NC(=O)c1ccccc1 |
| Title of publication | (±)-1,2-Bis(<i>N</i>'-benzoylthioureido)cyclohexane |
| Authors of publication | Jumal, Juliana; Ibrahim, Abdul Razak; Yamin, Bohari M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1256 |
| a | 19.725 ± 0.006 Å |
| b | 11.054 ± 0.003 Å |
| c | 20.7 ± 0.005 Å |
| α | 90° |
| β | 91.252 ± 0.009° |
| γ | 90° |
| Cell volume | 4512 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0834 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229965.cif 2229965.hkl |
| 181220 | 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 2/22/99. |
2229965.cif 2229965.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. |
2229965.cif 2229965.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229965.cif 2229965.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. | 2229965.cif 2229965.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229965.cif 2229965.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229965.cif 2229965.hkl |
| 20021 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229965 via cif-deposit CGI script. |
2229965.cif |
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Users of the data should acknowledge the original authors of the
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