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Information card for entry 2019708
Preview
| Coordinates | 2019708.cif |
|---|---|
| Structure factors | 2019708.hkl |
| Original IUCr paper | HTML |
| Common name | Hobartine |
|---|---|
| Chemical name | (1<i>R</i>)-3-[(1<i>S</i>,5<i>S</i>)-(4,4,8-Trimethylbicyclo[3.3.1]non-7-en-2-yl)methyl]-2,3-dihydro-1<i>H</i>-indole |
| Formula | C20 H26 N2 |
| Calculated formula | C20 H26 N2 |
| SMILES | [nH]1cc(c2ccccc12)C[C@H]1NC([C@@H]2C[C@H]1C(=CC2)C)(C)C |
| Title of publication | Hobartine: a tetracyclic indole alkaloid extracted from <i>Aristotelia chilensis</i> (maqui) |
| Authors of publication | Paz Robles, Cristian; Badilla Vidal, Natalia; Suarez, Sebastián; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 1075 - 1078 |
| a | 9.0358 ± 0.0005 Å |
| b | 9.0395 ± 0.0004 Å |
| c | 11.4988 ± 0.0007 Å |
| α | 90° |
| β | 111.298 ± 0.006° |
| γ | 90° |
| Cell volume | 875.07 ± 0.09 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0684 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.842 |
| Diffraction radiation wavelength | 0.71073 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. |
2019708.cif 2019708.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. |
2019708.cif 2019708.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. |
2019708.cif 2019708.hkl |
| 128079 | 2014-12-04 | cif/ Updating files of 2019708 Original log message: Adding full bibliography for 2019708.cif. |
2019708.cif 2019708.hkl |
| 125821 | 2014-10-25 | cif/ hkl/ Adding structures of 2019708 via cif-deposit CGI script. |
2019708.cif 2019708.hkl |
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Users of the data should acknowledge the original authors of the
structural data.