Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4020895
Preview
| Coordinates | 4020895.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H17 N3 O |
|---|---|
| Calculated formula | C13 H17 N3 O |
| SMILES | O1N2[C@@]3([C@H]([C@H]1CCC3)C#N)CCC[C@@H]2CC#N.O1N2[C@]3([C@@H]([C@@H]1CCC3)C#N)CCC[C@H]2CC#N |
| Title of publication | A Two-Directional Synthesis of (±)-Perhydrohistrionicotoxin |
| Authors of publication | Robert A. Stockman; Alex Sinclair; Louise G. Arini; Peter Szeto; David L. Hughes |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2004 |
| Journal volume | 69 |
| Pages of publication | 1598 - 1602 |
| a | 15.563 ± 0.003 Å |
| b | 9.938 ± 0.002 Å |
| c | 7.943 ± 0.002 Å |
| α | 90° |
| β | 97.24 ± 0.03° |
| γ | 90° |
| Cell volume | 1218.7 ± 0.4 Å3 |
| Cell temperature | 140 ± 1 K |
| Ambient diffraction temperature | 140 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4020895.cif |
| 178386 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/08. |
4020895.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4020895.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4020895.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4020895.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4020895.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4020895.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4020895.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4020895.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4020895.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.