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Information card for entry 2232388
Preview
| Coordinates | 2232388.cif |
|---|---|
| Structure factors | 2232388.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 10αHydroxy-4,9-dimethyl-13-[(4-phenylpiperazin-1-yl)methyl]- 3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]tetradecan-14-one |
|---|---|
| Formula | C25 H34 N2 O5 |
| Calculated formula | C25 H34 N2 O5 |
| SMILES | [C@@H]12[C@@H]3[C@](CC[C@@H]4[C@]([C@@H](C[C@H]1[C@@H](C(=O)O2)CN1CCN(CC1)c1ccccc1)O)(C)O4)(C)O3 |
| Title of publication | 10α-Hydroxy-4,9-dimethyl-13-[(4-phenylpiperazin-1-yl)methyl]-3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]tetradecan-14-one |
| Authors of publication | Moumou, Mohamed; Benharref, Ahmed; Oudahmane, Abdelghani; Elhakmaoui, Ahmed; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2981 - o2982 |
| a | 7.7666 ± 0.0005 Å |
| b | 9.6059 ± 0.0008 Å |
| c | 31.181 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2326.3 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
2232388.cif 2232388.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. |
2232388.cif 2232388.hkl |
| 181245 | 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 2/23/23. |
2232388.cif 2232388.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. |
2232388.cif 2232388.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232388.cif 2232388.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. | 2232388.cif 2232388.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232388.cif 2232388.hkl |
| 31045 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232388 via cif-deposit CGI script. |
2232388.cif |
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Users of the data should acknowledge the original authors of the
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