Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504611
Preview
| Coordinates | 1504611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H40 Br5 N4 O4 |
|---|---|
| Calculated formula | C17 H40 Br5 N4 O4 |
| SMILES | [NH2+]1[C@H](C[NH+](CC1)c1ccc([NH+]2[C@H](C[NH2+]CC2)C)cc1C)C.O.O.[Br-].[Br-].[Br-].[Br-].[Br-].O.O |
| Title of publication | Synthesis and structure of 1,4-dipiperazino benzenes: chiral terphenyl-type peptide helix mimetics. |
| Authors of publication | Maity, Prantik; König, Burkhard |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 1473 - 1476 |
| a | 14.3614 ± 0.0004 Å |
| b | 6.9622 ± 0.0002 Å |
| c | 14.6044 ± 0.0004 Å |
| α | 90° |
| β | 108.42 ± 0.003° |
| γ | 90° |
| Cell volume | 1385.43 ± 0.07 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1504611.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1504611.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504611.cif |
| 42223 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504611 via cif-deposit CGI script. |
1504611.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.