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Information card for entry 1516148
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| Coordinates | 1516148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2R,3S)-ethyl 3-(1H-indol-3-yl)-2-(4-methylphenylsulfonamido)butanoate |
|---|---|
| Formula | C21 H24 N2 O4 S |
| Calculated formula | C21 H24 N2 O4 S |
| SMILES | S(=O)(=O)(N[C@H]([C@H](c1c2c([nH]c1)cccc2)C)C(=O)OCC)c1ccc(C)cc1 |
| Title of publication | An efficient synthesis strategy to the core structure of 6-5-6-5-6-membered epipolythiodiketopiperazines. |
| Authors of publication | Zipfel, Hannes F.; Carreira, Erick M. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 2854 - 2857 |
| a | 11.639 ± 0.0007 Å |
| b | 5.5765 ± 0.0003 Å |
| c | 15.5447 ± 0.001 Å |
| α | 90° |
| β | 106.278 ± 0.003° |
| γ | 90° |
| Cell volume | 968.48 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516148.cif |
| 119314 | 2014-07-05 | cif/ Updating files of 1516147, 1516148, 1516149 Original log message: Adding full bibliography for 1516147--1516149.cif. |
1516148.cif |
| 113995 | 2014-05-20 | cif/ Adding structures of 1516148 via cif-deposit CGI script. |
1516148.cif |
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Users of the data should acknowledge the original authors of the
structural data.