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Information card for entry 2240435
Preview
| Coordinates | 2240435.cif |
|---|---|
| Structure factors | 2240435.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-2-[(3<i>S</i>,8<i>S</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]-<i>N</i>-methoxy-<i>N</i>-methylpropanamide |
|---|---|
| Formula | C24 H39 N O3 |
| Calculated formula | C24 H39 N O3 |
| SMILES | O=C(N(OC)C)[C@H]([C@@H]1[C@]2(CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]2CC1)C)C |
| Title of publication | Crystal structure of (<i>S</i>)-2-[(3<i>S</i>,8<i>S</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]-<i>N</i>-methoxy-<i>N</i>-methylpropanamide (Fernholz Weinreb amide) |
| Authors of publication | Viktorsson, Elvar Ørn; Åstrand, Ove Alexander Høgmoen; Haseeb, Rasha Sabah; Görbitz, Carl Henrik; Rongved, Pål |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | 275 - 277 |
| a | 7.7256 ± 0.0004 Å |
| b | 19.003 ± 0.0009 Å |
| c | 29.8162 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4377.3 ± 0.4 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.0846 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240435.cif 2240435.hkl |
| 181324 | 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 2/24/04. |
2240435.cif 2240435.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. |
2240435.cif 2240435.hkl |
| 132035 | 2015-02-19 | cif/ hkl/ Adding structures of 2240435 via cif-deposit CGI script. |
2240435.cif 2240435.hkl |
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Users of the data should acknowledge the original authors of the
structural data.