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Information card for entry 1502257
Preview
| Coordinates | 1502257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 O3 |
|---|---|
| Calculated formula | C13 H16 O3 |
| SMILES | O[C@H]1[C@H](C)C(=O)O[C@@H](c2ccccc2)[C@@H]1C |
| Title of publication | Asymmetric synthesis of chiral δ-lactones containing multiple contiguous stereocenters. |
| Authors of publication | Peed, Jennifer; Domínguez, Ignacio Periñán; Davies, Iwan R.; Cheeseman, Matt; Taylor, James E.; Kociok-Köhn, Gabriele; Bull, Steven D. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 3592 - 3595 |
| a | 7.8508 ± 0.0003 Å |
| b | 6.932 ± 0.0003 Å |
| c | 10.6342 ± 0.0004 Å |
| α | 90° |
| β | 90.905 ± 0.003° |
| γ | 90° |
| Cell volume | 578.66 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
1502257.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. |
1502257.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502257.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502257.cif |
| 35563 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502257 via cif-deposit CGI script. |
1502257.cif |
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Users of the data should acknowledge the original authors of the
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