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Information card for entry 2018186
Preview
| Coordinates | 2018186.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | diethyl 3-oxo-2-(triphenylphosphoranylidene)glutarate acetic acid monosolvate |
|---|---|
| Formula | C29 H31 O7 P |
| Calculated formula | C29 H31 O7 P |
| SMILES | P(=C(C(=O)OCC)C(=O)CC(=O)OCC)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)(C)O |
| Title of publication | Conformations of diester triphenylphosphonium ylides with an ylidic ester or keto and ester ylidic groups |
| Authors of publication | Castañeda, Fernando; Silva, Paul; Bunton, Clifford A.; Garland, María Teresa; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o319 - o323 |
| a | 9.957 ± 0.004 Å |
| b | 10.589 ± 0.004 Å |
| c | 14.928 ± 0.006 Å |
| α | 78.191 ± 0.006° |
| β | 71.505 ± 0.006° |
| γ | 64.285 ± 0.006° |
| Cell volume | 1340.7 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0764 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1453 |
| Weighted residual factors for all reflections included in the refinement | 0.1709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018186.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018186.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018186.cif |
| 27009 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018185, 2018186, 2018187 via cif-deposit CGI script. |
2018186.cif |
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Users of the data should acknowledge the original authors of the
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