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Information card for entry 1507488
Preview
| Coordinates | 1507488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N2 |
|---|---|
| Calculated formula | C19 H16 N2 |
| SMILES | n1ccnc2C3(C=C(c12)c1ccccc1)[C@@H]1CC=CC[C@H]31.n1ccnc2C3(C=C(c12)c1ccccc1)[C@H]1CC=CC[C@@H]31 |
| Title of publication | Synthesis and thermolysis of heterocyclic 3-aza-3-ene-1,5-diynes(1). |
| Authors of publication | Nadipuram, Asha K.; David, Wendi M.; Kumar, Dalip; Kerwin, Sean M. |
| Journal of publication | Organic letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 25 |
| Pages of publication | 4543 - 4546 |
| a | 9.636 ± 0.0001 Å |
| b | 10.1513 ± 0.0001 Å |
| c | 14.2933 ± 0.0002 Å |
| α | 92.812 ± 0.001° |
| β | 91.68 ± 0.001° |
| γ | 92.388 ± 0.001° |
| Cell volume | 1394.56 ± 0.03 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 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. |
1507488.cif |
| 176729 | 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 1. |
1507488.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507488.cif |
| 54004 | 2012-04-20 | cif/ Adding structures of 1507488 via cif-deposit CGI script. |
1507488.cif |
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Users of the data should acknowledge the original authors of the
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