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Information card for entry 2231714
Preview
| Coordinates | 2231714.cif |
|---|---|
| Structure factors | 2231714.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[<i>N</i>-Cyclohexyl-1-(2-{1-[(cyclohexylamino)carbonyl]cyclohexyl}-3,5- dioxo-1,2-oxazolidin-4-yl)cyclopentanecarboxamide] monohydrate |
|---|---|
| Formula | C28 H44 N3 O5.5 |
| Calculated formula | C28 H44 N3 O5.5 |
| SMILES | O=C1ON(C(=O)C1C1(CCCC1)C(=O)NC1CCCCC1)C1(CCCCC1)C(=O)NC1CCCCC1.O |
| Title of publication | Bis[<i>N</i>-cyclohexyl-1-(2-{1-[(cyclohexylamino)carbonyl]cyclohexyl}-3,5-dioxo-1,2-oxazolidin-4-yl)cyclopentanecarboxamide] monohydrate |
| Authors of publication | Sheikhhosseini, Enayatollah; Vafadarnejad, Fahime; Habibi, Azizollah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2239 |
| a | 11.3084 ± 0.0006 Å |
| b | 12.3119 ± 0.0007 Å |
| c | 20.7904 ± 0.0011 Å |
| α | 102.686 ± 0.001° |
| β | 103.104 ± 0.001° |
| γ | 93.1 ± 0.001° |
| Cell volume | 2733.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2231714.cif 2231714.hkl |
| 181239 | 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 2/23/17. |
2231714.cif 2231714.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. |
2231714.cif 2231714.hkl |
| 135583 | 2015-05-05 | cif/1-2: Fixing some formulae and Z values |
2231714.cif 2231714.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231714.cif 2231714.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. | 2231714.cif 2231714.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231714.cif 2231714.hkl |
| 27853 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231714 via cif-deposit CGI script. |
2231714.cif |
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Users of the data should acknowledge the original authors of the
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