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Information card for entry 4103797
Preview
| Coordinates | 4103797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H29 N O6 |
|---|---|
| Calculated formula | C31 H29 N O6 |
| SMILES | C1(=O)N(c2ccccc2O1)C(=O)[C@@H]1[C@@H]2[C@H]1[C@H](c1ccccc1)O[C@]2(Cc1ccccc1)C(=O)OC(C)(C)C.C1(=O)N(c2ccccc2O1)C(=O)[C@H]1[C@H]2[C@@H]1[C@@H](c1ccccc1)O[C@@]2(Cc1ccccc1)C(=O)OC(C)(C)C |
| Title of publication | Unusually Reactive and Selective Carbonyl Ylides for Three-Component Cycloaddition Reactions |
| Authors of publication | Andrew DeAngelis; Michael T. Taylor; Joseph M. Fox |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 1101 - 1105 |
| a | 8.252 ± 0.003 Å |
| b | 9.571 ± 0.003 Å |
| c | 17.007 ± 0.005 Å |
| α | 97.352 ± 0.004° |
| β | 97.916 ± 0.004° |
| γ | 101.042 ± 0.004° |
| Cell volume | 1289.2 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0635 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
4103797.cif |
| 178783 | 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 4/10/37. |
4103797.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103797.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103797.cif |
| 28272 | 2011-10-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103797 via cif-deposit CGI script. |
4103797.cif |
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Users of the data should acknowledge the original authors of the
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