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Information card for entry 4024310
Preview
| Coordinates | 4024310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | compound 1a |
|---|---|
| Chemical name | Syn-1,8-bis(2-methylnaphtyl)anthraquinone |
| Formula | C36 H24 O2 |
| Calculated formula | C36 H24 O2 |
| SMILES | c1(cccc2C(=O)c3cccc(c3C(=O)c12)c1c(ccc2ccccc12)C)c1c(ccc2ccccc12)C |
| Title of publication | Structure, Stereodynamics and Absolute Configuration of the Atropisomers of Hindered Arylanthraquinones |
| Authors of publication | Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 1345 - 1348 |
| a | 14.2858 ± 0.0016 Å |
| b | 9.2432 ± 0.0011 Å |
| c | 19.143 ± 0.002 Å |
| α | 90° |
| β | 92.451 ± 0.002° |
| γ | 90° |
| Cell volume | 2525.4 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.567 |
| 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. |
4024310.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. |
4024310.cif |
| 178422 | 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 4/02/43. |
4024310.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024310.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024310.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. |
4024310.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024310.cif |
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Users of the data should acknowledge the original authors of the
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