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Information card for entry 1503628
Preview
| Coordinates | 1503628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H11 Br O4 |
|---|---|
| Calculated formula | C16 H11 Br O4 |
| SMILES | Brc1cc2c(cc1)OC1(C2)C(=O)c2c(ccc(c2)OC)O1 |
| Title of publication | Construction of Aromatic [5,5] Spiroketals via Hypoiodite-Catalyzed Etherification Combined in Relay Cascades. |
| Authors of publication | Wei, Wei; Wang, Yao; Yin, Jianpeng; Xue, Jijun; Li, Ying |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 1158 - 1161 |
| a | 19.247 ± 0.008 Å |
| b | 4.881 ± 0.002 Å |
| c | 16.331 ± 0.007 Å |
| α | 90° |
| β | 112.154 ± 0.004° |
| γ | 90° |
| Cell volume | 1420.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1687 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| 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. |
1503628.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. |
1503628.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. |
1503628.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503628.cif |
| 37979 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503628 via cif-deposit CGI script. |
1503628.cif |
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Users of the data should acknowledge the original authors of the
structural data.