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Information card for entry 7153469
Preview
| Coordinates | 7153469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 12b-Hydroxy-1,2,3-trimethoxy-5,12b-dihydro-6H-isoindolo(1,2- a)isoquinolin-8-one |
|---|---|
| Chemical name | 12b-Hydroxy-1,2,3-trimethoxy-5,12b-dihydro-6H-isoindolo[1,2-a]isoquinolin-8-one |
| Formula | C19 H19 N O5 |
| Calculated formula | C19 H19 N O5 |
| SMILES | O(c1c2C3(O)N(C(=O)c4c3cccc4)CCc2cc(OC)c1OC)C |
| Title of publication | An unusual reactivity of BBr(3): Accessing tetrahydroisoquinoline units from N-phenethylimides. |
| Authors of publication | Selvakumar, Jayaraman; Makriyannis, Alexandros; Ramanathan, Chinnasamy Ramaraj |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2010 |
| Journal volume | 8 |
| Journal issue | 18 |
| Pages of publication | 4056 - 4058 |
| a | 12.353 ± 0.003 Å |
| b | 15.906 ± 0.004 Å |
| c | 8.5238 ± 0.0019 Å |
| α | 90° |
| β | 99.701 ± 0.003° |
| γ | 90° |
| Cell volume | 1650.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0766 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7153469.cif |
| 180320 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/34. |
7153469.cif |
| 93785 | 2014-01-13 | cif/ Adding structures of 7153468, 7153469, 7153470, 7153471, 7153472, 7153473 via cif-deposit CGI script. |
7153469.cif |
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Users of the data should acknowledge the original authors of the
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