Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516149
Preview
| Coordinates | 1516149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2R,4aS,7aR,9R,11aS,14aR)-7a,14a-bis(benzyloxy)-2,9-dihydroxy-1,7a,8,9,11a,14a-hexahydropyrazino[1,2-a:4,5-a']diindole-6,13(2H,4aH)-dione |
|---|---|
| Formula | C32.5 H31 Cl N2 O6 |
| Calculated formula | C32.5 H31 Cl N2 O6 |
| SMILES | ClCCl.O=C1N2C(=C[C@@]3(OCc4ccccc4)[C@@H]2C=C[C@H](O)C3)C(=O)N2C1=C[C@@]1(OCc3ccccc3)[C@@H]2C=C[C@H](O)C1 |
| 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 | 43.265 ± 0.002 Å |
| b | 15.0547 ± 0.0007 Å |
| c | 10.2366 ± 0.0004 Å |
| α | 90° |
| β | 93.976 ± 0.003° |
| γ | 90° |
| Cell volume | 6651.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0869 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.2051 |
| Weighted residual factors for all reflections included in the refinement | 0.2159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217633 (current) | 2019-08-21 | cif/1: Fixing Z values and formulae |
1516149.cif |
| 176729 | 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. |
1516149.cif |
| 119314 | 2014-07-05 | cif/ Updating files of 1516147, 1516148, 1516149 Original log message: Adding full bibliography for 1516147--1516149.cif. |
1516149.cif |
| 113996 | 2014-05-20 | cif/ Adding structures of 1516149 via cif-deposit CGI script. |
1516149.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.