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Information card for entry 2240320
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| Coordinates | 2240320.cif |
|---|---|
| Structure factors | 2240320.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(Morpholin-4-yl)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol |
|---|---|
| Formula | C14 H25 N O3 |
| Calculated formula | C14 H25 N O3 |
| SMILES | [C@@]1([C@@H](C[C@H](CC1)C(=C)C)O)(CN1CCOCC1)O |
| Title of publication | Crystal structure of (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(morpholin-4-yl)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol |
| Authors of publication | Outouch, Rachid; Oubaassine, Saadia; Ait Ali, Mustapha; El Firdoussi, Larbi; Spannenberg, Anke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 79 - 81 |
| a | 6.33 ± 0.0001 Å |
| b | 22.0241 ± 0.0005 Å |
| c | 10.1179 ± 0.0002 Å |
| α | 90° |
| β | 95.2083 ± 0.0012° |
| γ | 90° |
| Cell volume | 1404.74 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240320.cif 2240320.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240320.cif 2240320.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240320.cif 2240320.hkl |
| 128873 | 2014-12-21 | cif/ hkl/ Adding structures of 2240320 via cif-deposit CGI script. |
2240320.cif 2240320.hkl |
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Users of the data should acknowledge the original authors of the
structural data.