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Information card for entry 4114252
Preview
| Coordinates | 4114252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H18 O3 S |
|---|---|
| Calculated formula | C15 H18 O3 S |
| SMILES | S(=O)(=O)(c1c(occ1CCCC)C)c1ccccc1 |
| Title of publication | 2,3,4- or 2,3,5-Trisubstituted Furans: Catalyst-Controlled Highly Regioselective Ring-Opening Cycloisomerization Reaction of Cyclopropenyl Ketones |
| Authors of publication | Shengming Ma; Junliang Zhang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 12386 - 12387 |
| a | 7.9303 ± 0.0011 Å |
| b | 9.6961 ± 0.0013 Å |
| c | 11.1246 ± 0.0015 Å |
| α | 68.445 ± 0.002° |
| β | 81.98 ± 0.003° |
| γ | 66.606 ± 0.002° |
| Cell volume | 730.16 ± 0.17 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 | 0.0708 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114252.cif |
| 201982 | 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. |
4114252.cif |
| 178913 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42. |
4114252.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114252.cif |
| 67538 | 2012-09-28 | cif/ Adding structures of 4114252 via cif-deposit CGI script. |
4114252.cif |
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Users of the data should acknowledge the original authors of the
structural data.