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Information card for entry 4023027
Preview
| Coordinates | 4023027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H17 I O3 |
|---|---|
| Calculated formula | C22 H17 I O3 |
| SMILES | IC1=C(C2(c3c1cc(OC)cc3)C=CC(=O)C=C2)c1ccc(OC)cc1 |
| Title of publication | Synthesis of Dibenzo[g,p]chrysenes from Bis(biaryl)acetylenes via Sequential ICl-Induced Cyclization and Mizoroki-Heck Coupling |
| Authors of publication | Chia-Wen Li; Cheng-I Wang; Hsin-Yi Liao; Rupsha Chaudhuri; Rai-Shung Liu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 9203 - 9207 |
| a | 10.819 ± 0.0007 Å |
| b | 9.8363 ± 0.0007 Å |
| c | 18.3221 ± 0.0012 Å |
| α | 90° |
| β | 92.424 ± 0.002° |
| γ | 90° |
| Cell volume | 1948.1 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1659 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.0685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.52 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4023027.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. |
4023027.cif |
| 178409 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/30. |
4023027.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023027.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023027.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023027.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4023027.cif |
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Users of the data should acknowledge the original authors of the
structural data.