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Information card for entry 4507659
Preview
| Coordinates | 4507659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | dipivaloyl-3-cyclopentylpropanoylmethane |
|---|---|
| Formula | C19 H32 O3 |
| Calculated formula | C19 H32 O3 |
| SMILES | O=C(C(C(=O)C(C)(C)C)C(=O)CCC1CCCC1)C(C)(C)C |
| Title of publication | Structural and Thermodynamic Insight into Solid State Phase Transition Mechanism of a 1,3,3′-Triketone |
| Authors of publication | Stilinović, Vladimir; Kaitner, Branko |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 1703 |
| a | 5.6256 ± 0.0002 Å |
| b | 11.3866 ± 0.0005 Å |
| c | 14.4819 ± 0.0006 Å |
| α | 85.347 ± 0.004° |
| β | 79.642 ± 0.003° |
| γ | 87.531 ± 0.004° |
| Cell volume | 909.15 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0442 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507659.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. |
4507659.cif |
| 179612 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/76. |
4507659.cif |
| 85605 | 2013-05-07 | cif/ Adding structures of 4507655, 4507656, 4507657, 4507658, 4507659, 4507660 via cif-deposit CGI script. |
4507659.cif |
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Users of the data should acknowledge the original authors of the
structural data.