Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027243
Preview
| Coordinates | 4027243.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Organic |
|---|---|
| Chemical name | Organic |
| Formula | C12 H10 N2 O6 |
| Calculated formula | C12 H10 N2 O6 |
| SMILES | O=N(=O)c1ccccc1[C@@]12N[C@@]1(CC(=O)O2)C(=O)OC.O=N(=O)c1ccccc1[C@]12N[C@]1(CC(=O)O2)C(=O)OC |
| Title of publication | Substrate-Dependent Divergent Outcomes from Catalytic Reactions of Silyl-Protected Enol Diazoacetates with Nitrile Oxides: Azabicyclo[3.1.0]hexanes or 5-Arylaminofuran-2(3H)-ones |
| Authors of publication | Xinfang Xu; Dmitry Shabashov; Peter Y. Zavalij; Michael P. Doyle |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 5313 - 5317 |
| a | 6.8882 ± 0.0005 Å |
| b | 20.8439 ± 0.0015 Å |
| c | 8.2554 ± 0.0006 Å |
| α | 90° |
| β | 90.028 ± 0.001° |
| γ | 90° |
| Cell volume | 1185.29 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027243.cif |
| 178451 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72. |
4027243.cif |
| 81315 | 2013-04-15 | cif/ Adding structures of 4027243 via cif-deposit CGI script. |
4027243.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.