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Information card for entry 2239315
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| Coordinates | 2239315.cif |
|---|---|
| Structure factors | 2239315.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9α-Hydroxy-12-{[4-(4-hydroxyphenyl)piperazin-1-yl]methyl}-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
|---|---|
| Formula | C25 H34 N2 O5 |
| Calculated formula | C25 H34 N2 O5 |
| SMILES | O=C1O[C@H]2[C@H]([C@@H]1CN1CCN(CC1)c1ccc(cc1)O)C[C@@H](O)/C(=C/CC[C@@]1([C@@H]2O1)C)C |
| Title of publication | 9α-Hydroxy-12-{[4-(4-hydroxyphenyl)piperazin-1-yl]methyl}-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
| Authors of publication | Loubidi, Mohamed; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o530 - o531 |
| a | 29.88 ± 0.005 Å |
| b | 6.841 ± 0.005 Å |
| c | 11.999 ± 0.005 Å |
| α | 90° |
| β | 102.307 ± 0.005° |
| γ | 90° |
| Cell volume | 2396 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0878 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239315.cif 2239315.hkl |
| 181312 | 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 2/23/93. |
2239315.cif 2239315.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. |
2239315.cif 2239315.hkl |
| 109385 | 2014-04-11 | cif/ hkl/ Adding structures of 2239315 via cif-deposit CGI script. |
2239315.cif 2239315.hkl |
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