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Information card for entry 7154688
Preview
| Coordinates | 7154688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 N3 O |
|---|---|
| Calculated formula | C13 H13 N3 O |
| SMILES | n1c2c3cnccc3[nH]c2ccc1OCCC |
| Title of publication | Synthesis of aza and carbocyclic β-carbolines for the treatment of alcohol abuse. Regiospecific solution to the problem of 3,6-disubstituted β- and aza-β-carboline specificity. |
| Authors of publication | Phani Babu Tiruveedhula, V. V. N.; Methuku, Kashi Reddy; Deschamps, Jeffrey R.; Cook, James M. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 43 |
| Pages of publication | 10705 - 10715 |
| a | 22.4744 ± 0.0009 Å |
| b | 49.168 ± 0.002 Å |
| c | 12.4218 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 13726.4 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1599 |
| Weighted residual factors for all reflections included in the refinement | 0.21 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.833 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154688.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154688.cif |
| 171345 | 2015-12-09 | cif/ Updating files of 7154688, 7154689, 7154690, 7154691 Original log message: Adding full bibliography for 7154688--7154691.cif. |
7154688.cif |
| 153931 | 2015-09-04 | cif/ Adding structures of 7154688, 7154689, 7154690, 7154691 via cif-deposit CGI script. |
7154688.cif |
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Users of the data should acknowledge the original authors of the
structural data.