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Information card for entry 7151817
Preview
| Coordinates | 7151817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H20 O3 |
|---|---|
| Calculated formula | C18 H20 O3 |
| SMILES | O(C(=O)[C@@]12C(=O)[C@@H]3[C@@H](C[C@@]3(CC1)c1ccccc1)CC2)C.O(C(=O)[C@]12C(=O)[C@H]3[C@H](C[C@]3(CC1)c1ccccc1)CC2)C |
| Title of publication | Photochemical [2 + 2] cycloaddition reactions of 6-alkenyl-3-phenylcyclohex-2-en-1-ones: using biradical conformation control to account for exceptions to the "rule of five". |
| Authors of publication | Bradley, Stephen A.; Bresnan, Brian J.; Draper, Sylvia M.; Geraghty, Niall W. A.; Jeffares, Mark; McCabe, Thomas; McMurry, T Brian H; O'Brien, John E |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 2959 - 2968 |
| a | 6.6572 ± 0.0009 Å |
| b | 9.8399 ± 0.0008 Å |
| c | 12.3209 ± 0.0015 Å |
| α | 102.795 ± 0.008° |
| β | 99.112 ± 0.011° |
| γ | 105.356 ± 0.009° |
| Cell volume | 738.47 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1289 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151817.cif |
| 180304 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151817.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151817.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151817.cif |
| 21280 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151817, 7151818, 7151819 via cif-deposit CGI script. |
7151817.cif |
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