Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019902
Preview
| Coordinates | 2019902.cif |
|---|---|
| Structure factors | 2019902.hkl |
| Original IUCr paper | HTML |
| Common name | Dendrocarbin A |
|---|---|
| Chemical name | (1<i>R</i>,5a<i>S</i>,9a<i>S</i>,9b<i>R</i>)-1-Hydroxy-6,6,9a-\ trimethyldodecahydronaphtho[1,2-<i>c</i>]furan-3-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 | A monoclinic form of dendocarbin A: a borderline case of one-dimensional isostructural polymorphism |
| Authors of publication | Paz, Cristian; Burgos, Viviana; Suarez, Sebastián; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| a | 8.2892 ± 0.001 Å |
| b | 8.3401 ± 0.0007 Å |
| c | 11.0225 ± 0.0013 Å |
| α | 90° |
| β | 108.75 ± 0.013° |
| γ | 90° |
| Cell volume | 721.58 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019902.cif 2019902.hkl |
| 180867 | 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 2/01/99. |
2019902.cif 2019902.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. |
2019902.cif 2019902.hkl |
| 134088 | 2015-03-19 | cif/ hkl/ Adding structures of 2019902 via cif-deposit CGI script. |
2019902.cif 2019902.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.