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Information card for entry 2233889
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| Coordinates | 2233889.cif |
|---|---|
| Structure factors | 2233889.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 10α-Hydroxy-13-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4,9-dimethyl- 3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]pentadecan-14-one |
|---|---|
| Formula | C26 H36 N2 O6 |
| Calculated formula | C26 H36 N2 O6 |
| SMILES | COc1ccc(N2CCN(CC2)C[C@@H]2C(=O)O[C@@H]3[C@H]4O[C@@]4(CC[C@H]4O[C@@]4([C@H](O)C[C@@H]23)C)C)cc1 |
| Title of publication | 10α-Hydroxy-13-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4,9-dimethyl-3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]pentadecan-14-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 | o715 - o716 |
| a | 8.077 ± 0.0007 Å |
| b | 10.2667 ± 0.001 Å |
| c | 28.937 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2399.6 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.1195 |
| Residual factor for significantly intense reflections | 0.0717 |
| Weighted residual factors for significantly intense reflections | 0.17 |
| Weighted residual factors for all reflections included in the refinement | 0.1878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2233889.cif 2233889.hkl |
| 181260 | 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 2/23/38. |
2233889.cif 2233889.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. |
2233889.cif 2233889.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233889.cif 2233889.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. | 2233889.cif 2233889.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233889.cif 2233889.hkl |
| 51141 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233889 via cif-deposit CGI script. |
2233889.cif |
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Users of the data should acknowledge the original authors of the
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