Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019888
Preview
| Coordinates | 2019888.cif |
|---|---|
| Structure factors | 2019888.hkl |
| Original IUCr paper | HTML |
| Common name | Tetrahydroberberine |
|---|---|
| Chemical name | 9,10-Dimethoxy-5,8,13,13a-tetrahydro-6<i>H</i>-benzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizine |
| Formula | C20 H21 N O4 |
| Calculated formula | C20 H21 N O4 |
| SMILES | O1COc2cc3CCN4Cc5c(OC)c(OC)ccc5CC4c3cc12 |
| Title of publication | Tetrahydroberberine, a pharmacologically active naturally occurring alkaloid |
| Authors of publication | Pingali, Subramanya; Donahue, James P.; Payton-Stewart, Florastina |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| a | 10.516 ± 0.003 Å |
| b | 14.796 ± 0.005 Å |
| c | 10.62 ± 0.003 Å |
| α | 90° |
| β | 101.986 ± 0.004° |
| γ | 90° |
| Cell volume | 1616.4 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0732 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1201 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019888.cif 2019888.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019888.cif 2019888.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019888.cif 2019888.hkl |
| 133789 | 2015-03-11 | cif/ hkl/ Adding structures of 2019888 via cif-deposit CGI script. |
2019888.cif 2019888.hkl |
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.