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Information card for entry 2231113
Preview
| Coordinates | 2231113.cif |
|---|---|
| Structure factors | 2231113.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-(4-Chlorobenzoyl)-3-cyclohexyl-3-methylthiourea |
|---|---|
| Formula | C15 H19 Cl N2 O S |
| Calculated formula | C15 H19 Cl N2 O S |
| SMILES | S=C(NC(=O)c1ccc(Cl)cc1)N(C1CCCCC1)C |
| Title of publication | 1-(4-Chlorobenzoyl)-3-cyclohexyl-3-methylthiourea |
| Authors of publication | Al-abbasi, Aisha A.; Yamin, Bohari M.; Kassim, Mohammad B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1891 |
| a | 5.042 ± 0.002 Å |
| b | 11.368 ± 0.004 Å |
| c | 15.139 ± 0.006 Å |
| α | 69.865 ± 0.007° |
| β | 82.698 ± 0.008° |
| γ | 80.702 ± 0.008° |
| Cell volume | 801.6 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1438 |
| Residual factor for significantly intense reflections | 0.0851 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.1924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231113.cif 2231113.hkl |
| 201979 | 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. |
2231113.cif 2231113.hkl |
| 181233 | 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 2/23/11. |
2231113.cif 2231113.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. |
2231113.cif 2231113.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231113.cif 2231113.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231113.cif 2231113.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. | 2231113.cif 2231113.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231113.cif 2231113.hkl |
| 27020 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231113 via cif-deposit CGI script. |
2231113.cif |
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Users of the data should acknowledge the original authors of the
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