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Information card for entry 4027385
Preview
| Coordinates | 4027385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C37 H24 Br2 O2 |
|---|---|
| Calculated formula | C37 H24 Br2 O2 |
| SMILES | Brc1ccc(C(=C\c2c(c3ccccc3)oc(c2C(=O)c2ccccc2)c2ccccc2)/c2ccc(Br)cc2)cc1 |
| Title of publication | Brønsted Acid-Catalyzed Cycloisomerization of But-2-yne-1,4-diols with or without 1,3-Dicarbonyl Compounds to Tri- and Tetrasubstituted Furans |
| Authors of publication | Srinivasa Reddy Mothe; Sherman Jun Liang Lauw; Prasath Kothandaraman; Philip Wai Hong Chan |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 6937 - 6947 |
| a | 6.0736 ± 0.0002 Å |
| b | 9.8371 ± 0.0004 Å |
| c | 24.153 ± 0.0011 Å |
| α | 80.949 ± 0.003° |
| β | 86.31 ± 0.002° |
| γ | 78.412 ± 0.002° |
| Cell volume | 1395.24 ± 0.1 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0773 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0663 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027385.cif |
| 178452 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73. |
4027385.cif |
| 81467 | 2013-04-15 | cif/ Adding structures of 4027385 via cif-deposit CGI script. |
4027385.cif |
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Users of the data should acknowledge the original authors of the
structural data.