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Information card for entry 1506136
Preview
| Coordinates | 1506136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H17 Br O3 |
|---|---|
| Calculated formula | C19 H17 Br O3 |
| SMILES | Brc1ccc(C(=O)O[C@H](c2c(OC)cccc2CC)C#C)cc1 |
| Title of publication | Asymmetric total synthesis of (-)-panacene and correction of its relative configuration. |
| Authors of publication | Boukouvalas, John; Pouliot, Martin; Robichaud, Joël; MacNeil, Stephen; Snieckus, Victor |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 16 |
| Pages of publication | 3597 - 3599 |
| a | 6.365 ± 0.003 Å |
| b | 14.361 ± 0.004 Å |
| c | 19.468 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1779.5 ± 1.2 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 | 0.0867 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.759 |
| 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. |
1506136.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. |
1506136.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. |
1506136.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506136.cif |
| 48027 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506136 via cif-deposit CGI script. |
1506136.cif |
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Users of the data should acknowledge the original authors of the
structural data.