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Information card for entry 8101978
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| Coordinates | 8101978.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C18 H20 N2 |
|---|---|
| Calculated formula | C18 H20 N2 |
| SMILES | [nH]1c2c(c3cc4[C@@H](N(CCc4c(c13)C)C)C)cccc2 |
| Title of publication | Crystal structure of 1,2,5-trimethyl-1,2,3,4-tetrahydropyrido[4,3- b]carbazole (guatambuine), C~18~H~20~N~2~, from Aspidosperma subincanum Mart. |
| Authors of publication | De Simone, C. A.; Malta, V. R. S.; Lamenha, G. S.; Humberto, M. M. S.; Porto, K. R. A.; Sant'Ana, A. E. G. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 233 - 234 |
| a | 11.587 ± 0.005 Å |
| b | 8.13 ± 0.005 Å |
| c | 15.239 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1435.5 ± 1.2 Å3 |
| Cell temperature | 293 ± 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 significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101978.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101978.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101978.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101978.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101978.cif |
| 12717 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101978 via cif-deposit CGI script. |
8101978.cif |
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Users of the data should acknowledge the original authors of the
structural data.