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Information card for entry 1503538
Preview
| Coordinates | 1503538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H11 Br O2 |
|---|---|
| Calculated formula | C10 H11 Br O2 |
| SMILES | Br/C=C/1C(=O)O[C@@H]2C[C@H]1C=CCC2 |
| Title of publication | Halocarbocyclization Entry into the Oxabicyclo[4.3.1]decyl Exomethylene-δ-Lactone Cores of Linearifolin and Zaluzanin A: Exploiting Combinatorial Catalysis. |
| Authors of publication | Ginotra, Sandeep K.; Friest, Jacob A.; Berkowitz, David B. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 968 - 971 |
| a | 6.3 ± 0.003 Å |
| b | 8.992 ± 0.004 Å |
| c | 8.35 ± 0.003 Å |
| α | 90° |
| β | 94.468 ± 0.007° |
| γ | 90° |
| Cell volume | 471.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| 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 |
|---|---|---|---|
| 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. |
1503538.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1503538.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. |
1503538.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503538.cif |
| 37908 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503538 via cif-deposit CGI script. |
1503538.cif |
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Users of the data should acknowledge the original authors of the
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