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Information card for entry 7151326
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| Coordinates | 7151326.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H22 O3 |
|---|---|
| Calculated formula | C15 H22 O3 |
| SMILES | C#C[C@@]1(O)C(=CC2(O[C@H]([C@@H](O2)C)C)CC1(C)C)C |
| Title of publication | Concise enantioselective synthesis of abscisic acid and a new analogue |
| Authors of publication | Smith, Timothy R.; Clark, Andrew J.; Clarkson, Guy J.; Taylor, Paul C.; Marsh, Andrew |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2006 |
| Journal volume | 4 |
| Journal issue | 22 |
| Pages of publication | 4186 |
| a | 7.6916 ± 0.0003 Å |
| b | 11.7602 ± 0.0005 Å |
| c | 8.2773 ± 0.0004 Å |
| α | 90° |
| β | 95.392 ± 0.003° |
| γ | 90° |
| Cell volume | 745.41 ± 0.06 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7151326.cif |
| 180299 | 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 7/15/13. |
7151326.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151326.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151326.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7151326.cif |
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Users of the data should acknowledge the original authors of the
structural data.