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Information card for entry 1506992
Preview
| Coordinates | 1506992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C28 H39 N O4 |
|---|---|
| Calculated formula | C28 H39 N O4 |
| SMILES | N(C(C)C)(C(C)C)C(=O)OC(C)(C)C(=O)C(=C\C(C)(C)C)\[C@@H](O)c1cc2ccccc2cc1 |
| Title of publication | Stereoselective synthesis of Baylis-Hillman-type adducts via allenolates generated by acyl migration. |
| Authors of publication | Gudimalla, Nagaraju; Fröhlich, Roland; Hoppe, Dieter |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 22 |
| Pages of publication | 4005 - 4008 |
| a | 8.66 ± 0.001 Å |
| b | 13.115 ± 0.001 Å |
| c | 23.23 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2638.4 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0714 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1411 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506992.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506992.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. |
1506992.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506992.cif |
| 51589 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506992 via cif-deposit CGI script. |
1506992.cif |
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Users of the data should acknowledge the original authors of the
structural data.