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Information card for entry 1504298
Preview
| Coordinates | 1504298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 N4 O4 |
|---|---|
| Calculated formula | C14 H12 N4 O4 |
| SMILES | c12c(c(c(c(c1=n1ccn(c1CO2)C)=O)C#N)C#N)O.CO |
| Title of publication | Preparation of zwitterionic hydroquinone-fused [1,4]oxazinium derivatives via a photoinduced intramolecular dehydrogenative-coupling reaction. |
| Authors of publication | Yi, Chenyi; Liu, Shi-Xia; Neels, Antonia; Renaud, Philippe; Decurtins, Silvio |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 23 |
| Pages of publication | 5530 - 5533 |
| a | 8.0209 ± 0.0018 Å |
| b | 8.5834 ± 0.0019 Å |
| c | 10.689 ± 0.002 Å |
| α | 94.192 ± 0.017° |
| β | 104.4 ± 0.017° |
| γ | 104.893 ± 0.018° |
| Cell volume | 681.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.07 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.864 |
| 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. |
1504298.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. |
1504298.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504298.cif |
| 39583 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504298 via cif-deposit CGI script. |
1504298.cif |
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Users of the data should acknowledge the original authors of the
structural data.