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Information card for entry 1504288
Preview
| Coordinates | 1504288.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 O4 |
|---|---|
| Calculated formula | C15 H16 O4 |
| SMILES | [C@@H]12[C@H](C(=O)[C@H](Cc3ccccc3)O2)[C@H]1C(=O)OCC |
| Title of publication | Stereoselective synthesis of donor-acceptor substituted cyclopropafuranones by intramolecular cyclopropanation of vinylogous carbonates: divergent synthesis of tetrahydrofuran-3-one, tetrahydropyran-3-one, and lactones. |
| Authors of publication | Gharpure, Santosh J.; Shukla, Manoj K.; Vijayasree, U. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 23 |
| Pages of publication | 5466 - 5469 |
| a | 5.0129 ± 0.0002 Å |
| b | 8.5049 ± 0.0003 Å |
| c | 15.8364 ± 0.0006 Å |
| α | 90° |
| β | 93.115 ± 0.002° |
| γ | 90° |
| Cell volume | 674.17 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1504288.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. |
1504288.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504288.cif |
| 39573 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504288 via cif-deposit CGI script. |
1504288.cif |
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Users of the data should acknowledge the original authors of the
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