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Information card for entry 7155270
Preview
| Coordinates | 7155270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9-Methyl-1-oxa-7,8-diazaspiro[4.4]nona-3,8-dien-6-one |
|---|---|
| Formula | C7 H8 N2 O2 |
| Calculated formula | C7 H8 N2 O2 |
| SMILES | O1C2(C(=NNC2=O)C)C=CC1 |
| Title of publication | Reactions of 1,2-diaza-1,3-butadienes with propargyl alcohol as an approach to novel bi-heterocyclic systems. |
| Authors of publication | De Crescentini, L.; Perrulli, F. R.; Favi, G.; Santeusanio, S.; Giorgi, G.; Attanasi, O. A.; Mantellini, F. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 37 |
| Pages of publication | 8674 - 8678 |
| a | 6.4408 ± 0.0008 Å |
| b | 16.415 ± 0.002 Å |
| c | 6.882 ± 0.0007 Å |
| α | 90° |
| β | 93.991 ± 0.01° |
| γ | 90° |
| Cell volume | 725.84 ± 0.15 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
7155270.cif |
| 188301 | 2016-11-08 | cif/ Updating files of 7155270 Original log message: Adding full bibliography for 7155270.cif. |
7155270.cif |
| 187197 | 2016-10-08 | cif/ Updating files of 7155270 Original log message: Adding full bibliography for 7155270.cif. |
7155270.cif |
| 186116 | 2016-09-01 | cif/ Adding structures of 7155270 via cif-deposit CGI script. |
7155270.cif |
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Users of the data should acknowledge the original authors of the
structural data.