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Information card for entry 1506300
Preview
| Coordinates | 1506300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | frojm02 |
|---|---|
| Formula | C12 H15 N O3 |
| Calculated formula | C12 H15 N O3 |
| SMILES | O=C1c2[nH]ccc2[C@H]([C@@H]1C(=O)OC)C(C)C.O=C1c2[nH]ccc2[C@@H]([C@H]1C(=O)OC)C(C)C |
| Title of publication | A general method for the catalytic nazarov cyclization of heteroaromatic compounds. |
| Authors of publication | Malona, John A.; Colbourne, Jessica M.; Frontier, Alison J. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 24 |
| Pages of publication | 5661 - 5664 |
| a | 10.9577 ± 0.0018 Å |
| b | 9.0799 ± 0.0015 Å |
| c | 11.3076 ± 0.0019 Å |
| α | 90° |
| β | 96.931 ± 0.002° |
| γ | 90° |
| Cell volume | 1116.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
1506300.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. |
1506300.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506300.cif |
| 48168 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506300 via cif-deposit CGI script. |
1506300.cif |
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Users of the data should acknowledge the original authors of the
structural data.