Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019743
Preview
| Coordinates | 2019743.cif |
|---|---|
| Structure factors | 2019743.hkl |
| Original IUCr paper | HTML |
| Common name | Dendocarbin A |
|---|---|
| Chemical name | (1<i>R</i>,5a<i>S</i>,9a<i>S</i>,9b<i>R</i>)-5,5a,6,7,8,9,9a,9b-Octahydro-1-hydroxy-6,6,9a-trimethylnaphtho[1,2-c]furan-3(1H)-one |
| Formula | C15 H22 O3 |
| Calculated formula | C15 H22 O3 |
| SMILES | O[C@@H]1OC(=O)C2=CC[C@H]3C(CCC[C@@]3([C@@H]12)C)(C)C |
| Title of publication | Dendocarbin A: a sesquiterpene lactone from <i>Drimys winteri</i> |
| Authors of publication | Paz Robles, Cristian; Burgos, Viviana; Suarez, Sebastián; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 1007 - 1010 |
| a | 6.335 ± 0.004 Å |
| b | 13.399 ± 0.005 Å |
| c | 16.613 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1410.2 ± 1.1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1063 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019743.cif 2019743.hkl |
| 180865 | 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 2/01/97. |
2019743.cif 2019743.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. |
2019743.cif 2019743.hkl |
| 128077 | 2014-12-03 | cif/ hkl/ Adding structures of 2019743 via cif-deposit CGI script. |
2019743.cif 2019743.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.