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Information card for entry 1506295
Preview
| Coordinates | 1506295.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H9 N3 |
|---|---|
| Calculated formula | C12 H9 N3 |
| SMILES | n1cc2n(c1c1ncccc1)cccc2 |
| Title of publication | Synthesis of 2-azaindolizines by using an iodine-mediated oxidative desulfurization promoted cyclization of N-2-pyridylmethyl thioamides and an investigation of their photophysical properties. |
| Authors of publication | Shibahara, Fumitoshi; Kitagawa, Asumi; Yamaguchi, Eiji; Murai, Toshiaki |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 24 |
| Pages of publication | 5621 - 5624 |
| a | 5.1126 ± 0.0006 Å |
| b | 13.096 ± 0.002 Å |
| c | 14.347 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 960.6 ± 0.2 Å3 |
| Cell temperature | 296.2 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 | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506295.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506295.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506295.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506295.cif |
| 48163 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506295 via cif-deposit CGI script. |
1506295.cif |
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Users of the data should acknowledge the original authors of the
structural data.