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Information card for entry 4025740
Preview
| Coordinates | 4025740.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H23 N O4 |
|---|---|
| Calculated formula | C20 H23 N O4 |
| SMILES | c1(ccccc1)[C@H]1COC(=O)N1C(=O)[C@@H]1C(=O)C(=C([C@H]1CCC)C)C |
| Title of publication | A Reductive-Coupling plus Nazarov Cyclization Sequence in the Asymmetric Synthesis of Five-Membered Carbocycles |
| Authors of publication | Daniel J. Kerr; Jonathan M. White; Bernard L. Flynn |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 7073 - 7084 |
| a | 7.793 ± 0.002 Å |
| b | 13.87 ± 0.003 Å |
| c | 16.681 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1803 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
4025740.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025740.cif |
| 178436 | 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 4/02/57. |
4025740.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025740.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025740.cif |
| 11545 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025740 via cif-deposit CGI script. |
4025740.cif |
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Users of the data should acknowledge the original authors of the
structural data.