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Information card for entry 1518571
Preview
| Coordinates | 1518571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H13 N O3 |
|---|---|
| Calculated formula | C8 H13 N O3 |
| SMILES | C1(=O)C=C(CO)OCCCN1C |
| Title of publication | Synthesis of Oxazocenones via Gold(I)-Catalyzed 8-Endo-Dig Hydroalkoxylation of Alkynamides. |
| Authors of publication | Scully, Stephen S.; Zheng, Shao-Liang; Wagner, Bridget K.; Schreiber, Stuart L. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 3 |
| Pages of publication | 418 - 421 |
| a | 7.0255 ± 0.0007 Å |
| b | 8.3274 ± 0.0008 Å |
| c | 8.5054 ± 0.0008 Å |
| α | 64.8193 ± 0.0014° |
| β | 75.8585 ± 0.0015° |
| γ | 86.3999 ± 0.0015° |
| Cell volume | 436.19 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518571.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. |
1518571.cif |
| 133008 | 2015-03-04 | cif/ Updating files of 1518568, 1518569, 1518570, 1518571, 1518572 Original log message: Adding full bibliography for 1518568--1518572.cif. |
1518571.cif |
| 129957 | 2015-01-17 | cif/ Adding structures of 1518571 via cif-deposit CGI script. |
1518571.cif |
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Users of the data should acknowledge the original authors of the
structural data.