Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505502
Preview
| Coordinates | 1505502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Chloro-Compound |
|---|---|
| Chemical name | Myrionine hydrochloride, compound 9 |
| Formula | C15 H27 Cl N2 O |
| Calculated formula | C15 H27 Cl N2 O |
| SMILES | [Cl-].[NH2+]1CCC[C@@H]2CCC[C@H]([C@H]12)CN1C(=O)CCCC1 |
| Title of publication | Solution and crystal conformations of myrionine, a new 8beta-alkyl-cis-decahydroquinoline of Myrioneuron nutans. |
| Authors of publication | Pham, Van Cuong; Jossang, Akino; Chiaroni, Angèle; Sévenet, Thierry; Nguyen, Van Hung; Bodo, Bernard |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 18 |
| Pages of publication | 3531 - 3534 |
| a | 7.319 ± 0.004 Å |
| b | 8.911 ± 0.003 Å |
| c | 12.178 ± 0.007 Å |
| α | 90° |
| β | 93.29 ± 0.02° |
| γ | 90° |
| Cell volume | 792.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0365 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505502.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505502.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. |
1505502.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1505502.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505502.cif |
| 45676 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505502 via cif-deposit CGI script. |
1505502.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.