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Information card for entry 2233775
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| Coordinates | 2233775.cif |
|---|---|
| Structure factors | 2233775.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 9α-Hydroxy-12-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4,8-dimethyl- 3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
|---|---|
| Formula | C26 H36 N2 O5 |
| Calculated formula | C26 H36 N2 O5 |
| SMILES | [C@H]12[C@H]3[C@@](CCC=C([C@H](C[C@@H]1[C@H](C(=O)O2)CN1CCN(CC1)c1ccc(cc1)OC)O)C)(C)O3 |
| Title of publication | 9α-Hydroxy-12-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-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; Mellouki, Fouad; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o589 - o590 |
| a | 6.7066 ± 0.0007 Å |
| b | 11.9033 ± 0.0011 Å |
| c | 30.322 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2420.6 ± 0.5 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 | 0.0821 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2233775.cif 2233775.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. |
2233775.cif 2233775.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. |
2233775.cif 2233775.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233775.cif 2233775.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. | 2233775.cif 2233775.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233775.cif 2233775.hkl |
| 51022 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233775 via cif-deposit CGI script. |
2233775.cif |
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Users of the data should acknowledge the original authors of the
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