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Information card for entry 4030241
Preview
| Coordinates | 4030241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | lk96624 |
|---|---|
| Formula | C19 H22 O5 |
| Calculated formula | C19 H22 O5 |
| SMILES | O=C1[C@@H]2[C@]3(O)O[C@]4(O[C@](O[C@]2(Cc2cc(c(cc12)C)C)C4)(C3)C)C.O=C1[C@H]2[C@@]3(O)O[C@@]4(O[C@@](O[C@@]2(Cc2cc(c(cc12)C)C)C4)(C3)C)C |
| Title of publication | Synthesis of tri-, tetra-, and pentacarbonyl derivatives via ozonolysis of 1,4-dienes and cyclization to polyaromatic systems. |
| Authors of publication | Kersten, Laura; Harms, Klaus; Hilt, Gerhard |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11661 - 11673 |
| a | 11.1348 ± 0.0005 Å |
| b | 9.607 ± 0.0004 Å |
| c | 16.2013 ± 0.0007 Å |
| α | 90° |
| β | 109.239 ± 0.0017° |
| γ | 90° |
| Cell volume | 1636.29 ± 0.12 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030241.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030241.cif |
| 131403 | 2015-02-07 | cif/ Updating files of 4030241, 4030242 Original log message: Adding full bibliography for 4030241--4030242.cif. |
4030241.cif |
| 127845 | 2014-11-22 | cif/ Adding structures of 4030241, 4030242 via cif-deposit CGI script. |
4030241.cif |
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