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Information card for entry 4117753
Preview
| Coordinates | 4117753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 O4 |
|---|---|
| Calculated formula | C12 H16 O4 |
| SMILES | C1(=O)C(=CCO1)[C@@H]1[C@@H]2[C@]1(OCCCC2)OC.C1(=O)C(=CCO1)[C@H]1[C@H]2[C@@]1(OCCCC2)OC |
| Title of publication | Formal Intramolecular (4 + 1)-Cycloaddition of Dialkoxycarbenes: Control of the Stereoselectivity and a Mechanistic Portrait |
| Authors of publication | Francis Beaumier; Marianne Dupuis; Claude Spino; Claude Y. Legault |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 5938 - 5953 |
| a | 5.558 ± 0.002 Å |
| b | 19.39 ± 0.011 Å |
| c | 10.753 ± 0.005 Å |
| α | 90° |
| β | 101.62 ± 0.04° |
| γ | 90° |
| Cell volume | 1135.1 ± 0.9 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.2553 |
| Residual factor for significantly intense reflections | 0.0828 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117753.cif |
| 178948 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/77. |
4117753.cif |
| 74876 | 2013-03-04 | cif/ Adding structures of 4117753 via cif-deposit CGI script. |
4117753.cif |
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Users of the data should acknowledge the original authors of the
structural data.