Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019444
Preview
| Coordinates | 2019444.cif |
|---|---|
| Structure factors | 2019444.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Dihydroberberine |
|---|---|
| Chemical name | 9,10-Dimethoxy-6,8-dihydro-5<i>H</i>-1,3-dioxolo[4,5-<i>g</i>]isoquinolino[3,2-<i>a</i>]isoquinoline |
| Formula | C20 H19 N O4 |
| Calculated formula | C20 H19 N O4 |
| SMILES | COc1c(OC)ccc2c1CN1CCc3c(C1=C2)cc1c(c3)OCO1 |
| Title of publication | Weak C—H···<i>X</i> (<i>X</i> = O, N) hydrogen bonds in the crystal structure of dihydroberberine |
| Authors of publication | Pingali, Subramanya; Donahue, James P.; Payton-Stewart, Florastina |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 388 - 391 |
| a | 6.9562 ± 0.0015 Å |
| b | 8.3067 ± 0.0017 Å |
| c | 28.343 ± 0.006 Å |
| α | 90° |
| β | 96.458 ± 0.003° |
| γ | 90° |
| Cell volume | 1627.4 ± 0.6 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019444.cif 2019444.hkl |
| 181864 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019444.cif 2019444.hkl |
| 180862 | 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 2/01/94. |
2019444.cif 2019444.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. |
2019444.cif 2019444.hkl |
| 108741 | 2014-04-03 | cif/ hkl/ Adding structures of 2019444 via cif-deposit CGI script. |
2019444.cif 2019444.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.