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Information card for entry 1506239
Preview
| Coordinates | 1506239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H13 Br O4 |
|---|---|
| Calculated formula | C14 H13 Br O4 |
| SMILES | Brc1ccc(/C=C/2CC2(C(=O)OC)C(=O)OC)cc1 |
| Title of publication | Intermolecular tandem addition-cyclization of bromoallenes: a facile synthesis of methylenecyclopropyl carboxylates and polysubstituted furans. |
| Authors of publication | Xu, Lubin; Huang, Xian; Zhong, Fangrui |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 22 |
| Pages of publication | 5061 - 5064 |
| a | 7.928 ± 0.0013 Å |
| b | 7.9969 ± 0.0013 Å |
| c | 12.261 ± 0.002 Å |
| α | 83.526 ± 0.003° |
| β | 78.836 ± 0.003° |
| γ | 62.414 ± 0.003° |
| Cell volume | 675.69 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1506239.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. |
1506239.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506239.cif |
| 48112 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506239 via cif-deposit CGI script. |
1506239.cif |
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Users of the data should acknowledge the original authors of the
structural data.