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Information card for entry 2233752
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| Coordinates | 2233752.cif |
|---|---|
| Structure factors | 2233752.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 12-{[4-(2-Fluorophenyl)piperazin-1-yl]methyl}-9α-hydroxy-4,8-dimethyl- 3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
|---|---|
| Formula | C25 H33 F N2 O4 |
| Calculated formula | C25 H33 F N2 O4 |
| SMILES | [C@H]12[C@H]3[C@@](CCC=C([C@H](C[C@@H]1[C@H](C(=O)O2)CN1CCN(CC1)c1ccccc1F)O)C)(C)O3 |
| Title of publication | 12-{[4-(2-Fluorophenyl)piperazin-1-yl]methyl}-9α-hydroxy-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
| Authors of publication | Moumou, Mohamed; Benharref, Ahmed; Daran, Jean Claude; Outouch, Rachid; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o741 - o742 |
| a | 14.583 ± 0.002 Å |
| b | 6.3366 ± 0.0017 Å |
| c | 24.697 ± 0.003 Å |
| α | 90° |
| β | 93.598 ± 0.014° |
| γ | 90° |
| Cell volume | 2277.7 ± 0.7 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0743 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1916 |
| Weighted residual factors for all reflections included in the refinement | 0.1968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| 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. |
2233752.cif 2233752.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. |
2233752.cif 2233752.hkl |
| 181259 | 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 2/23/37. |
2233752.cif 2233752.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. |
2233752.cif 2233752.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233752.cif 2233752.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. | 2233752.cif 2233752.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233752.cif 2233752.hkl |
| 50999 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233752 via cif-deposit CGI script. |
2233752.cif |
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Users of the data should acknowledge the original authors of the
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