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Information card for entry 4109867
Preview
| Coordinates | 4109867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H13 N O7 |
|---|---|
| Calculated formula | C14 H13 N O7 |
| SMILES | O=N(=O)c1ccc(cc1)/C=C(C(C(=O)OC)C(=O)OC)/C=O |
| Title of publication | Organocatalytic Enantioselective Cascade Michael-Alkylation Reactions: Synthesis of Chiral Cyclopropanes and Investigation of Unexpected Organocatalyzed Stereoselective Ring Opening of Cyclopropanes |
| Authors of publication | Hexin Xie; Liansuo Zu; Hao Li; Jian Wang; Wei Wang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 10886 - 10894 |
| a | 8.9216 ± 0.0008 Å |
| b | 6.9662 ± 0.0006 Å |
| c | 11.5578 ± 0.001 Å |
| α | 90° |
| β | 99.224 ± 0.004° |
| γ | 90° |
| Cell volume | 709.02 ± 0.11 Å3 |
| Cell temperature | 228 ± 2 K |
| Ambient diffraction temperature | 228 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0367 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109867.cif |
| 178844 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98. |
4109867.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109867.cif |
| 58645 | 2012-05-29 | cif/ Adding structures of 4109867 via cif-deposit CGI script. |
4109867.cif |
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Users of the data should acknowledge the original authors of the
structural data.